NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
426431 |
2h9x   |
7166 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2h9x
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 738
_Distance_constraint_stats_list.Viol_count 1205
_Distance_constraint_stats_list.Viol_total 6668.049
_Distance_constraint_stats_list.Viol_max 2.536
_Distance_constraint_stats_list.Viol_rms 0.1181
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0226
_Distance_constraint_stats_list.Viol_average_violations_only 0.2767
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 18.484 1.347 4 19 "[*-*+******* ********]"
1 2 VAL 3.903 0.207 2 0 "[ . 1 . 2]"
1 3 HYP 27.280 0.600 6 6 "[ ** .+ 1* * .- 2]"
1 4 CYS 14.887 0.454 4 0 "[ . 1 . 2]"
1 5 ARG 21.454 0.913 15 14 "[****- ********+ 2]"
1 6 CYS 2.337 0.407 19 0 "[ . 1 . 2]"
1 7 ASP 18.972 1.162 10 19 "[*********+* ****-***]"
1 8 SER 2.179 0.407 19 0 "[ . 1 . 2]"
1 9 ASP 29.510 2.536 12 14 "[* -.*** **+**** **]"
1 10 GLY 16.337 2.070 13 11 "[ *.*** *-*+*.* *]"
1 11 PRO 6.666 0.972 13 5 "[ .* 1**+ - 2]"
1 12 SER 6.666 0.972 13 5 "[ .* 1**+ - 2]"
1 13 VAL 40.413 2.536 12 14 "[* *.*** *-+**** **]"
1 14 HIS 0.520 0.241 13 0 "[ . 1 . 2]"
1 15 GLY 5.687 1.155 5 6 "[ + * 1 **-* 2]"
1 16 ASN 4.868 0.671 2 3 "[ + . * 1 . -2]"
1 17 THR 12.628 1.155 5 9 "[ * + ** 1 **** -2]"
1 18 LEU 19.680 0.600 6 6 "[ ** .+ 1* * .- 2]"
1 19 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLY 28.329 1.419 18 17 "[* ******** ***-*+**]"
1 21 THR 5.692 0.227 18 0 "[ . 1 . 2]"
1 22 VAL 31.871 1.347 4 19 "[*-*+******* ********]"
1 23 TRP 18.086 0.532 5 1 "[ + 1 . 2]"
1 24 VAL 1.464 0.158 18 0 "[ . 1 . 2]"
1 25 GLY 0.760 0.108 4 0 "[ . 1 . 2]"
1 26 SER 0.230 0.108 4 0 "[ . 1 . 2]"
1 27 CYS 3.854 0.751 16 1 "[ . 1 .+ 2]"
1 28 ALA 0.221 0.073 13 0 "[ . 1 . 2]"
1 29 SER 4.902 0.345 14 0 "[ . 1 . 2]"
1 30 GLY 2.585 0.163 2 0 "[ . 1 . 2]"
1 31 TRP 45.285 1.419 18 17 "[* ******** ***-*+**]"
1 32 HIS 4.650 0.248 14 0 "[ . 1 . 2]"
1 33 LYS 10.634 0.843 10 5 "[ * . * + - . *2]"
1 34 CYS 2.026 0.236 11 0 "[ . 1 . 2]"
1 35 ASN 20.469 1.162 10 19 "[*********+* ****-***]"
1 36 ASP 0.109 0.068 18 0 "[ . 1 . 2]"
1 37 GLU 8.883 1.419 2 7 "[ + *.- ** *. *2]"
1 38 TYR 6.989 0.843 10 5 "[ * . * + - . *2]"
1 39 ASN 20.705 1.419 2 19 "[*+********* *******-]"
1 40 ILE 66.028 0.767 15 20 [**************+****-]
1 41 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 TYR 24.822 0.752 14 17 "[***** ** ** *+*****-]"
1 43 GLU 13.243 0.751 16 2 "[ - 1 .+ 2]"
1 44 CYS 3.476 0.351 2 0 "[ . 1 . 2]"
1 45 CYS 0.486 0.071 7 0 "[ . 1 . 2]"
1 46 LYS 1.033 0.226 8 0 "[ . 1 . 2]"
1 47 GLN 4.806 0.236 11 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 GLY QA 1 2 VAL HA . . 4.520 4.011 3.980 4.048 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY QA 1 2 VAL MG2 . . 4.070 3.117 3.006 3.214 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLY QA 1 21 THR MG . . 3.860 2.264 1.936 2.543 . 0 0 "[ . 1 . 2]" 1
4 1 1 GLY QA 1 22 VAL HB . . 5.500 6.412 5.255 6.847 1.347 4 19 "[*-*+******* ********]" 1
5 1 2 VAL H 1 2 VAL HB . . 3.720 2.473 2.333 2.673 . 0 0 "[ . 1 . 2]" 1
6 1 2 VAL H 1 2 VAL MG1 . . 4.090 3.872 3.768 3.964 . 0 0 "[ . 1 . 2]" 1
7 1 2 VAL H 1 2 VAL MG2 . . 3.140 2.356 1.940 2.738 . 0 0 "[ . 1 . 2]" 1
8 1 2 VAL H 1 22 VAL H . . 4.300 2.837 2.573 3.082 . 0 0 "[ . 1 . 2]" 1
9 1 2 VAL H 1 22 VAL HA . . 5.500 4.872 4.674 5.281 . 0 0 "[ . 1 . 2]" 1
10 1 2 VAL H 1 22 VAL HB . . 5.290 5.196 3.530 5.402 0.112 4 0 "[ . 1 . 2]" 1
11 1 2 VAL H 1 22 VAL QG . . 4.790 3.107 2.907 3.309 . 0 0 "[ . 1 . 2]" 1
12 1 2 VAL HA 1 2 VAL MG1 . . 3.050 2.569 2.518 2.630 . 0 0 "[ . 1 . 2]" 1
13 1 2 VAL HA 1 2 VAL MG2 . . 3.380 2.595 2.387 2.634 . 0 0 "[ . 1 . 2]" 1
14 1 2 VAL HA 1 21 THR MG . . 4.910 4.192 3.968 4.346 . 0 0 "[ . 1 . 2]" 1
15 1 2 VAL HA 1 22 VAL QG . . 5.440 4.057 4.010 4.198 . 0 0 "[ . 1 . 2]" 1
16 1 2 VAL HB 1 22 VAL H . . 5.500 2.756 2.603 2.969 . 0 0 "[ . 1 . 2]" 1
17 1 2 VAL HB 1 22 VAL MG1 . . 5.500 1.781 1.757 2.055 . 0 0 "[ . 1 . 2]" 1
18 1 2 VAL HB 1 22 VAL QG . . 4.010 1.778 1.755 2.039 . 0 0 "[ . 1 . 2]" 1
19 1 2 VAL HB 1 22 VAL MG2 . . 5.500 3.871 3.395 4.027 . 0 0 "[ . 1 . 2]" 1
20 1 2 VAL MG1 1 22 VAL HB . . 5.500 4.417 2.641 4.540 . 0 0 "[ . 1 . 2]" 1
21 1 2 VAL MG2 1 4 CYS QB . . 5.340 4.580 4.502 4.992 . 0 0 "[ . 1 . 2]" 1
22 1 2 VAL MG2 1 22 VAL HB . . 4.380 4.509 3.394 4.587 0.207 2 0 "[ . 1 . 2]" 1
23 1 2 VAL MG2 1 22 VAL QG . . 2.510 2.081 2.056 2.113 . 0 0 "[ . 1 . 2]" 1
24 1 2 VAL MG2 1 42 TYR HB3 . . 5.500 5.040 4.666 5.211 . 0 0 "[ . 1 . 2]" 1
25 1 3 HYP HA 1 4 CYS H . . 2.960 2.132 2.091 2.172 . 0 0 "[ . 1 . 2]" 1
26 1 3 HYP HA 1 18 LEU HA . . 5.500 5.228 4.844 5.577 0.077 16 0 "[ . 1 . 2]" 1
27 1 3 HYP HA 1 18 LEU MD2 . . 4.910 4.092 3.980 4.189 . 0 0 "[ . 1 . 2]" 1
28 1 3 HYP HA 1 21 THR HA . . 4.860 3.039 2.870 3.288 . 0 0 "[ . 1 . 2]" 1
29 1 3 HYP HA 1 22 VAL H . . 4.780 4.123 3.921 4.269 . 0 0 "[ . 1 . 2]" 1
30 1 3 HYP HA 1 22 VAL QG . . 5.440 4.382 4.317 4.849 . 0 0 "[ . 1 . 2]" 1
31 1 3 HYP HB2 1 4 CYS H . . 3.970 3.752 3.653 3.850 . 0 0 "[ . 1 . 2]" 1
32 1 3 HYP HB2 1 4 CYS HA . . 4.560 4.929 4.848 5.014 0.454 4 0 "[ . 1 . 2]" 1
33 1 3 HYP HB2 1 18 LEU MD1 . . 3.450 2.571 2.248 2.851 . 0 0 "[ . 1 . 2]" 1
34 1 3 HYP HB2 1 18 LEU MD2 . . 3.430 3.718 3.678 3.772 0.342 14 0 "[ . 1 . 2]" 1
35 1 3 HYP HB3 1 4 CYS H . . 3.990 4.107 4.016 4.178 0.188 16 0 "[ . 1 . 2]" 1
36 1 3 HYP HB3 1 18 LEU HA . . 5.390 5.516 5.218 5.893 0.503 16 1 "[ . 1 .+ 2]" 1
37 1 3 HYP HB3 1 18 LEU QB . . 4.280 2.909 2.590 3.311 . 0 0 "[ . 1 . 2]" 1
38 1 3 HYP HB3 1 18 LEU MD1 . . 4.050 2.104 2.043 2.190 . 0 0 "[ . 1 . 2]" 1
39 1 3 HYP HB3 1 18 LEU MD2 . . 3.980 3.562 3.318 3.647 . 0 0 "[ . 1 . 2]" 1
40 1 3 HYP HB3 1 18 LEU HG . . 4.380 4.806 4.557 4.980 0.600 6 5 "[ ** .+ 1- * . 2]" 1
41 1 4 CYS H 1 5 ARG H . . 3.900 4.150 3.729 4.305 0.405 14 0 "[ . 1 . 2]" 1
42 1 4 CYS H 1 21 THR HA . . 5.230 2.478 2.169 2.740 . 0 0 "[ . 1 . 2]" 1
43 1 4 CYS H 1 22 VAL QG . . 5.350 4.003 3.949 4.118 . 0 0 "[ . 1 . 2]" 1
44 1 4 CYS HA 1 5 ARG H . . 2.680 2.110 1.915 2.235 . 0 0 "[ . 1 . 2]" 1
45 1 4 CYS HA 1 5 ARG HA . . 5.500 4.364 4.283 4.478 . 0 0 "[ . 1 . 2]" 1
46 1 4 CYS HA 1 5 ARG QB . . 4.780 4.285 4.116 4.448 . 0 0 "[ . 1 . 2]" 1
47 1 4 CYS HA 1 18 LEU MD2 . . 4.330 1.969 1.921 2.036 . 0 0 "[ . 1 . 2]" 1
48 1 4 CYS HA 1 22 VAL QG . . 5.250 4.024 3.940 4.091 . 0 0 "[ . 1 . 2]" 1
49 1 4 CYS QB 1 18 LEU MD2 . . 5.340 3.697 3.663 3.729 . 0 0 "[ . 1 . 2]" 1
50 1 4 CYS QB 1 21 THR MG . . 5.340 4.383 4.341 4.427 . 0 0 "[ . 1 . 2]" 1
51 1 4 CYS QB 1 22 VAL H . . 3.240 2.684 2.528 2.876 . 0 0 "[ . 1 . 2]" 1
52 1 4 CYS QB 1 22 VAL HA . . 3.950 3.496 3.396 3.617 . 0 0 "[ . 1 . 2]" 1
53 1 4 CYS QB 1 22 VAL HB . . 3.200 2.424 2.283 2.714 . 0 0 "[ . 1 . 2]" 1
54 1 4 CYS QB 1 22 VAL QG . . 3.200 1.968 1.872 2.018 . 0 0 "[ . 1 . 2]" 1
55 1 4 CYS QB 1 44 CYS HA . . 5.340 3.385 3.165 3.670 . 0 0 "[ . 1 . 2]" 1
56 1 4 CYS HB2 1 22 VAL H . . 4.050 3.342 3.091 3.533 . 0 0 "[ . 1 . 2]" 1
57 1 4 CYS HB2 1 39 ASN QD . . 5.500 4.061 3.760 4.321 . 0 0 "[ . 1 . 2]" 1
58 1 4 CYS HB3 1 22 VAL H . . 4.050 2.832 2.626 3.046 . 0 0 "[ . 1 . 2]" 1
59 1 4 CYS HB3 1 39 ASN QD . . 5.500 4.708 4.383 4.959 . 0 0 "[ . 1 . 2]" 1
60 1 5 ARG H 1 5 ARG QB . . 3.160 2.554 2.067 2.819 . 0 0 "[ . 1 . 2]" 1
61 1 5 ARG H 1 5 ARG QD . . 5.340 4.116 3.573 4.469 . 0 0 "[ . 1 . 2]" 1
62 1 5 ARG H 1 5 ARG HE . . 5.500 3.893 2.576 4.860 . 0 0 "[ . 1 . 2]" 1
63 1 5 ARG H 1 5 ARG QG . . 3.350 2.258 1.824 2.925 . 0 0 "[ . 1 . 2]" 1
64 1 5 ARG H 1 6 CYS H . . 4.740 4.363 4.257 4.444 . 0 0 "[ . 1 . 2]" 1
65 1 5 ARG HA 1 5 ARG HD2 . . 4.870 4.934 3.961 5.420 0.550 5 1 "[ + 1 . 2]" 1
66 1 5 ARG HA 1 5 ARG QD . . 4.180 4.068 3.836 4.282 0.102 5 0 "[ . 1 . 2]" 1
67 1 5 ARG HA 1 5 ARG HD3 . . 4.870 4.438 4.254 5.135 0.265 15 0 "[ . 1 . 2]" 1
68 1 5 ARG HA 1 5 ARG HE . . 5.380 5.063 3.754 5.584 0.204 3 0 "[ . 1 . 2]" 1
69 1 5 ARG HA 1 5 ARG QG . . 2.590 2.972 2.134 3.503 0.913 15 14 "[**-** ********+ 2]" 1
70 1 5 ARG HA 1 6 CYS H . . 3.010 2.275 1.957 2.560 . 0 0 "[ . 1 . 2]" 1
71 1 5 ARG HA 1 9 ASP HA . . 5.500 4.612 3.613 5.232 . 0 0 "[ . 1 . 2]" 1
72 1 5 ARG HA 1 9 ASP QB . . 5.010 3.805 2.919 4.184 . 0 0 "[ . 1 . 2]" 1
73 1 5 ARG HA 1 18 LEU MD2 . . 4.620 2.883 2.589 3.120 . 0 0 "[ . 1 . 2]" 1
74 1 5 ARG QB 1 5 ARG HD2 . . 3.760 2.763 2.197 3.203 . 0 0 "[ . 1 . 2]" 1
75 1 5 ARG QB 1 5 ARG QD . . 3.200 2.094 1.979 2.362 . 0 0 "[ . 1 . 2]" 1
76 1 5 ARG QB 1 5 ARG HD3 . . 3.760 2.481 2.011 3.427 . 0 0 "[ . 1 . 2]" 1
77 1 5 ARG QB 1 5 ARG HE . . 4.000 2.927 2.131 3.387 . 0 0 "[ . 1 . 2]" 1
78 1 5 ARG QB 1 6 CYS H . . 4.120 1.913 1.656 2.467 . 0 0 "[ . 1 . 2]" 1
79 1 5 ARG QB 1 9 ASP H . . 4.990 4.175 3.832 4.385 . 0 0 "[ . 1 . 2]" 1
80 1 5 ARG QB 1 9 ASP QB . . 3.520 2.116 1.869 2.554 . 0 0 "[ . 1 . 2]" 1
81 1 5 ARG QB 1 18 LEU MD2 . . 3.880 2.106 1.861 2.920 . 0 0 "[ . 1 . 2]" 1
82 1 5 ARG QD 1 18 LEU MD2 . . 3.520 3.187 3.084 3.353 . 0 0 "[ . 1 . 2]" 1
83 1 5 ARG HE 1 5 ARG QG . . 3.490 2.586 2.059 3.259 . 0 0 "[ . 1 . 2]" 1
84 1 5 ARG HE 1 18 LEU MD2 . . 4.970 2.435 1.682 3.439 . 0 0 "[ . 1 . 2]" 1
85 1 5 ARG QG 1 6 CYS H . . 4.250 3.173 2.491 3.492 . 0 0 "[ . 1 . 2]" 1
86 1 5 ARG QG 1 9 ASP H . . 5.500 4.901 4.508 5.080 . 0 0 "[ . 1 . 2]" 1
87 1 5 ARG QG 1 9 ASP QB . . 4.430 2.782 1.983 3.415 . 0 0 "[ . 1 . 2]" 1
88 1 5 ARG QG 1 18 LEU MD2 . . 2.570 1.990 1.754 2.124 . 0 0 "[ . 1 . 2]" 1
89 1 6 CYS H 1 6 CYS HB2 . . 4.190 2.933 2.292 3.922 . 0 0 "[ . 1 . 2]" 1
90 1 6 CYS H 1 6 CYS QB . . 3.330 2.706 2.266 3.162 . 0 0 "[ . 1 . 2]" 1
91 1 6 CYS H 1 6 CYS HB3 . . 4.190 3.584 3.013 3.893 . 0 0 "[ . 1 . 2]" 1
92 1 6 CYS H 1 8 SER H . . 5.420 5.107 4.663 5.477 0.057 2 0 "[ . 1 . 2]" 1
93 1 6 CYS H 1 9 ASP H . . 5.500 3.852 3.249 4.551 . 0 0 "[ . 1 . 2]" 1
94 1 6 CYS H 1 9 ASP HA . . 5.490 3.111 2.225 3.775 . 0 0 "[ . 1 . 2]" 1
95 1 6 CYS H 1 9 ASP HB2 . . 3.930 3.234 1.929 3.768 . 0 0 "[ . 1 . 2]" 1
96 1 6 CYS H 1 9 ASP QB . . 3.400 2.750 1.902 3.409 0.009 12 0 "[ . 1 . 2]" 1
97 1 6 CYS H 1 9 ASP HB3 . . 3.930 3.146 1.927 3.989 0.059 5 0 "[ . 1 . 2]" 1
98 1 6 CYS HA 1 7 ASP H . . 3.230 2.532 2.394 2.718 . 0 0 "[ . 1 . 2]" 1
99 1 6 CYS QB 1 7 ASP H . . 3.410 2.436 2.087 2.975 . 0 0 "[ . 1 . 2]" 1
100 1 6 CYS QB 1 8 SER H . . 3.800 3.146 2.647 3.468 . 0 0 "[ . 1 . 2]" 1
101 1 6 CYS QB 1 8 SER QB . . 5.340 4.205 3.609 4.392 . 0 0 "[ . 1 . 2]" 1
102 1 6 CYS QB 1 9 ASP H . . 4.610 3.600 2.525 4.209 . 0 0 "[ . 1 . 2]" 1
103 1 6 CYS QB 1 34 CYS H . . 5.340 4.429 3.713 4.796 . 0 0 "[ . 1 . 2]" 1
104 1 6 CYS QB 1 34 CYS HA . . 4.570 3.870 3.743 4.018 . 0 0 "[ . 1 . 2]" 1
105 1 6 CYS QB 1 34 CYS QB . . 3.090 2.108 1.842 2.470 . 0 0 "[ . 1 . 2]" 1
106 1 6 CYS QB 1 35 ASN HA . . 5.340 4.501 4.024 4.870 . 0 0 "[ . 1 . 2]" 1
107 1 6 CYS QB 1 46 LYS QB . . 4.130 3.877 3.723 4.075 . 0 0 "[ . 1 . 2]" 1
108 1 6 CYS HB2 1 7 ASP H . . 3.940 3.143 2.107 3.917 . 0 0 "[ . 1 . 2]" 1
109 1 6 CYS HB2 1 8 SER H . . 4.460 3.434 2.722 4.076 . 0 0 "[ . 1 . 2]" 1
110 1 6 CYS HB2 1 9 ASP H . . 5.230 3.735 2.573 4.364 . 0 0 "[ . 1 . 2]" 1
111 1 6 CYS HB3 1 7 ASP H . . 3.940 2.838 2.194 3.738 . 0 0 "[ . 1 . 2]" 1
112 1 6 CYS HB3 1 8 SER H . . 4.460 3.932 3.206 4.867 0.407 19 0 "[ . 1 . 2]" 1
113 1 6 CYS HB3 1 9 ASP H . . 5.230 4.810 3.666 5.525 0.295 15 0 "[ . 1 . 2]" 1
114 1 7 ASP H 1 7 ASP QB . . 3.110 2.252 2.031 2.782 . 0 0 "[ . 1 . 2]" 1
115 1 7 ASP H 1 8 SER H . . 3.770 2.739 2.418 3.133 . 0 0 "[ . 1 . 2]" 1
116 1 7 ASP H 1 8 SER QB . . 5.500 4.635 4.106 4.950 . 0 0 "[ . 1 . 2]" 1
117 1 7 ASP H 1 9 ASP H . . 5.500 4.349 3.857 5.037 . 0 0 "[ . 1 . 2]" 1
118 1 7 ASP H 1 34 CYS QB . . 5.340 4.242 3.684 4.670 . 0 0 "[ . 1 . 2]" 1
119 1 7 ASP H 1 35 ASN HA . . 4.670 3.495 3.046 3.968 . 0 0 "[ . 1 . 2]" 1
120 1 7 ASP H 1 35 ASN HB2 . . 3.810 3.319 2.955 3.629 . 0 0 "[ . 1 . 2]" 1
121 1 7 ASP H 1 35 ASN HB3 . . 3.510 1.937 1.764 2.082 . 0 0 "[ . 1 . 2]" 1
122 1 7 ASP H 1 35 ASN QD . . 3.490 4.306 3.469 4.652 1.162 10 19 "[*********+* ****-***]" 1
123 1 7 ASP H 1 36 ASP H . . 5.290 5.063 4.553 5.303 0.013 16 0 "[ . 1 . 2]" 1
124 1 7 ASP HA 1 8 SER HA . . 5.240 4.731 4.648 4.828 . 0 0 "[ . 1 . 2]" 1
125 1 7 ASP HA 1 9 ASP H . . 5.030 4.177 3.853 4.712 . 0 0 "[ . 1 . 2]" 1
126 1 7 ASP HA 1 35 ASN HB3 . . 4.620 3.888 3.242 4.859 0.239 16 0 "[ . 1 . 2]" 1
127 1 7 ASP HA 1 35 ASN QD . . 5.500 5.025 4.253 6.151 0.651 18 2 "[ . 1 .- + 2]" 1
128 1 7 ASP QB 1 8 SER H . . 3.530 2.674 2.116 3.463 . 0 0 "[ . 1 . 2]" 1
129 1 8 SER H 1 8 SER QB . . 3.580 2.375 2.192 2.885 . 0 0 "[ . 1 . 2]" 1
130 1 8 SER H 1 9 ASP H . . 3.720 2.847 1.987 3.476 . 0 0 "[ . 1 . 2]" 1
131 1 8 SER H 1 10 GLY H . . 5.500 5.026 4.056 5.638 0.138 4 0 "[ . 1 . 2]" 1
132 1 8 SER HA 1 9 ASP HA . . 5.500 4.974 4.659 5.311 . 0 0 "[ . 1 . 2]" 1
133 1 8 SER QB 1 9 ASP H . . 5.500 3.757 2.884 4.125 . 0 0 "[ . 1 . 2]" 1
134 1 9 ASP H 1 9 ASP HB2 . . 3.720 3.505 2.308 3.831 0.111 9 0 "[ . 1 . 2]" 1
135 1 9 ASP H 1 9 ASP QB . . 3.210 2.412 2.143 2.744 . 0 0 "[ . 1 . 2]" 1
136 1 9 ASP H 1 9 ASP HB3 . . 3.720 2.477 2.228 2.812 . 0 0 "[ . 1 . 2]" 1
137 1 9 ASP H 1 10 GLY H . . 3.270 3.039 2.707 3.303 0.033 19 0 "[ . 1 . 2]" 1
138 1 9 ASP H 1 10 GLY QA . . 5.080 4.850 4.634 5.012 . 0 0 "[ . 1 . 2]" 1
139 1 9 ASP HA 1 10 GLY HA2 . . 5.500 4.642 4.172 5.186 . 0 0 "[ . 1 . 2]" 1
140 1 9 ASP HA 1 10 GLY HA3 . . 5.500 4.802 4.464 5.211 . 0 0 "[ . 1 . 2]" 1
141 1 9 ASP HA 1 13 VAL QG . . 5.500 6.379 2.830 8.036 2.536 12 14 "[* -.*** **+**** **]" 1
142 1 9 ASP QB 1 10 GLY QA . . 5.180 4.508 4.127 4.680 . 0 0 "[ . 1 . 2]" 1
143 1 9 ASP HB2 1 10 GLY H . . 4.380 4.277 3.822 4.589 0.209 11 0 "[ . 1 . 2]" 1
144 1 9 ASP HB2 1 18 LEU MD2 . . 5.500 4.599 4.439 4.819 . 0 0 "[ . 1 . 2]" 1
145 1 9 ASP HB3 1 10 GLY H . . 4.380 4.125 3.411 4.634 0.254 6 0 "[ . 1 . 2]" 1
146 1 9 ASP HB3 1 18 LEU MD2 . . 5.500 5.217 4.912 5.822 0.322 19 0 "[ . 1 . 2]" 1
147 1 10 GLY H 1 11 PRO QD . . 4.870 2.260 1.952 2.583 . 0 0 "[ . 1 . 2]" 1
148 1 10 GLY H 1 11 PRO QG . . 4.590 4.117 3.706 4.402 . 0 0 "[ . 1 . 2]" 1
149 1 10 GLY H 1 13 VAL H . . 5.500 5.814 5.044 7.570 2.070 13 5 "[ *.* - +*. 2]" 1
150 1 10 GLY H 1 13 VAL QG . . 5.500 5.487 4.179 6.616 1.116 13 7 "[ . ** 1-*+ .* *]" 1
151 1 10 GLY QA 1 11 PRO HA . . 4.280 4.072 3.953 4.127 . 0 0 "[ . 1 . 2]" 1
152 1 10 GLY QA 1 11 PRO QD . . 2.950 2.000 1.931 2.114 . 0 0 "[ . 1 . 2]" 1
153 1 10 GLY QA 1 11 PRO QG . . 4.080 3.531 3.411 3.703 . 0 0 "[ . 1 . 2]" 1
154 1 10 GLY QA 1 12 SER H . . 3.730 3.200 2.855 3.506 . 0 0 "[ . 1 . 2]" 1
155 1 10 GLY HA2 1 12 SER H . . 4.370 3.389 2.963 3.984 . 0 0 "[ . 1 . 2]" 1
156 1 10 GLY HA3 1 12 SER H . . 4.370 4.024 3.735 4.343 . 0 0 "[ . 1 . 2]" 1
157 1 11 PRO QB 1 12 SER H . . 4.230 3.582 3.231 3.785 . 0 0 "[ . 1 . 2]" 1
158 1 11 PRO QD 1 12 SER H . . 3.940 3.304 2.934 3.394 . 0 0 "[ . 1 . 2]" 1
159 1 11 PRO QD 1 12 SER QB . . 4.630 4.932 4.294 5.602 0.972 13 5 "[ .* 1**+ - 2]" 1
160 1 11 PRO QG 1 12 SER H . . 3.390 2.836 2.214 3.060 . 0 0 "[ . 1 . 2]" 1
161 1 12 SER H 1 12 SER QB . . 3.330 2.639 2.254 3.159 . 0 0 "[ . 1 . 2]" 1
162 1 12 SER H 1 13 VAL H . . 3.280 2.283 1.800 2.903 . 0 0 "[ . 1 . 2]" 1
163 1 12 SER H 1 13 VAL QG . . 4.090 3.075 2.061 3.399 . 0 0 "[ . 1 . 2]" 1
164 1 12 SER HA 1 13 VAL QG . . 4.330 3.677 3.442 4.010 . 0 0 "[ . 1 . 2]" 1
165 1 12 SER QB 1 13 VAL H . . 3.990 3.297 2.838 3.753 . 0 0 "[ . 1 . 2]" 1
166 1 12 SER QB 1 13 VAL QG . . 4.360 2.463 2.040 3.060 . 0 0 "[ . 1 . 2]" 1
167 1 13 VAL H 1 13 VAL HB . . 4.010 3.510 3.061 3.916 . 0 0 "[ . 1 . 2]" 1
168 1 13 VAL H 1 13 VAL QG . . 3.050 2.271 1.989 2.350 . 0 0 "[ . 1 . 2]" 1
169 1 13 VAL H 1 14 HIS H . . 4.460 4.189 2.046 4.546 0.086 1 0 "[ . 1 . 2]" 1
170 1 13 VAL HA 1 13 VAL QG . . 2.760 2.115 2.045 2.239 . 0 0 "[ . 1 . 2]" 1
171 1 13 VAL HA 1 14 HIS H . . 2.960 2.459 2.098 3.201 0.241 13 0 "[ . 1 . 2]" 1
172 1 13 VAL HA 1 14 HIS HA . . 5.000 4.398 4.234 4.809 . 0 0 "[ . 1 . 2]" 1
173 1 13 VAL HA 1 14 HIS QB . . 5.340 4.633 4.280 5.158 . 0 0 "[ . 1 . 2]" 1
174 1 13 VAL HA 1 14 HIS HD2 . . 5.500 4.437 3.227 5.582 0.082 15 0 "[ . 1 . 2]" 1
175 1 13 VAL HB 1 14 HIS H . . 4.190 2.937 1.736 3.989 . 0 0 "[ . 1 . 2]" 1
176 1 13 VAL QG 1 14 HIS H . . 3.570 2.360 1.772 2.747 . 0 0 "[ . 1 . 2]" 1
177 1 13 VAL QG 1 14 HIS HD2 . . 5.300 3.479 2.277 3.783 . 0 0 "[ . 1 . 2]" 1
178 1 13 VAL QG 1 14 HIS HE1 . . 5.500 3.926 3.208 4.108 . 0 0 "[ . 1 . 2]" 1
179 1 14 HIS H 1 14 HIS HB2 . . 4.060 3.353 2.342 3.598 . 0 0 "[ . 1 . 2]" 1
180 1 14 HIS H 1 14 HIS QB . . 3.430 2.694 2.306 2.935 . 0 0 "[ . 1 . 2]" 1
181 1 14 HIS H 1 14 HIS HB3 . . 4.060 2.966 2.543 3.498 . 0 0 "[ . 1 . 2]" 1
182 1 14 HIS H 1 14 HIS HD2 . . 4.590 2.797 2.182 3.585 . 0 0 "[ . 1 . 2]" 1
183 1 14 HIS HA 1 14 HIS HD2 . . 4.940 4.238 2.421 4.769 . 0 0 "[ . 1 . 2]" 1
184 1 14 HIS QB 1 15 GLY H . . 4.210 3.344 2.065 3.856 . 0 0 "[ . 1 . 2]" 1
185 1 14 HIS HB2 1 15 GLY H . . 4.930 3.549 2.085 4.217 . 0 0 "[ . 1 . 2]" 1
186 1 14 HIS HB3 1 15 GLY H . . 4.930 4.188 3.324 4.554 . 0 0 "[ . 1 . 2]" 1
187 1 15 GLY QA 1 16 ASN H . . 2.720 2.338 2.067 2.685 . 0 0 "[ . 1 . 2]" 1
188 1 15 GLY QA 1 16 ASN QD . . 5.180 4.558 3.312 5.458 0.278 10 0 "[ . 1 . 2]" 1
189 1 15 GLY QA 1 17 THR MG . . 4.880 4.274 2.732 6.035 1.155 5 6 "[ + * 1 **-* 2]" 1
190 1 16 ASN H 1 16 ASN QB . . 3.110 2.560 2.017 3.256 0.146 11 0 "[ . 1 . 2]" 1
191 1 16 ASN H 1 16 ASN QD . . 4.250 3.222 1.905 3.926 . 0 0 "[ . 1 . 2]" 1
192 1 16 ASN H 1 17 THR H . . 3.480 2.778 1.864 3.729 0.249 19 0 "[ . 1 . 2]" 1
193 1 16 ASN H 1 17 THR HA . . 5.230 5.276 4.384 5.901 0.671 2 3 "[ + . * 1 . -2]" 1
194 1 16 ASN H 1 17 THR MG . . 4.970 4.051 3.493 4.641 . 0 0 "[ . 1 . 2]" 1
195 1 16 ASN HA 1 17 THR HA . . 5.500 4.663 4.384 5.044 . 0 0 "[ . 1 . 2]" 1
196 1 16 ASN HA 1 17 THR MG . . 5.500 4.274 3.459 4.606 . 0 0 "[ . 1 . 2]" 1
197 1 16 ASN QB 1 16 ASN QD . . 3.040 2.338 2.061 2.582 . 0 0 "[ . 1 . 2]" 1
198 1 16 ASN HB2 1 17 THR H . . 4.550 3.976 2.468 4.414 . 0 0 "[ . 1 . 2]" 1
199 1 16 ASN HB3 1 17 THR H . . 4.550 4.062 3.013 4.447 . 0 0 "[ . 1 . 2]" 1
200 1 16 ASN QD 1 17 THR H . . 4.820 4.003 2.028 4.503 . 0 0 "[ . 1 . 2]" 1
201 1 17 THR H 1 17 THR HB . . 3.700 3.601 2.383 3.922 0.222 2 0 "[ . 1 . 2]" 1
202 1 17 THR H 1 17 THR MG . . 3.360 2.661 1.941 3.018 . 0 0 "[ . 1 . 2]" 1
203 1 17 THR HA 1 17 THR MG . . 3.340 2.476 2.083 3.140 . 0 0 "[ . 1 . 2]" 1
204 1 17 THR HA 1 18 LEU H . . 2.810 2.215 1.788 2.542 . 0 0 "[ . 1 . 2]" 1
205 1 17 THR HA 1 18 LEU QB . . 4.800 4.297 3.871 4.628 . 0 0 "[ . 1 . 2]" 1
206 1 17 THR HA 1 18 LEU MD2 . . 5.500 4.627 4.512 4.757 . 0 0 "[ . 1 . 2]" 1
207 1 17 THR HA 1 18 LEU HG . . 4.550 3.413 3.200 3.657 . 0 0 "[ . 1 . 2]" 1
208 1 17 THR HB 1 18 LEU H . . 4.300 2.697 1.876 3.788 . 0 0 "[ . 1 . 2]" 1
209 1 17 THR MG 1 18 LEU HA . . 5.500 5.394 4.312 5.658 0.158 2 0 "[ . 1 . 2]" 1
210 1 18 LEU H 1 18 LEU QB . . 3.370 2.280 2.118 2.438 . 0 0 "[ . 1 . 2]" 1
211 1 18 LEU H 1 18 LEU MD1 . . 3.960 3.072 2.512 3.358 . 0 0 "[ . 1 . 2]" 1
212 1 18 LEU H 1 18 LEU MD2 . . 4.250 3.556 3.407 3.643 . 0 0 "[ . 1 . 2]" 1
213 1 18 LEU H 1 18 LEU HG . . 3.230 2.214 2.021 2.385 . 0 0 "[ . 1 . 2]" 1
214 1 18 LEU H 1 19 SER H . . 4.210 3.742 3.456 4.131 . 0 0 "[ . 1 . 2]" 1
215 1 18 LEU HA 1 18 LEU MD1 . . 3.970 3.662 3.615 3.694 . 0 0 "[ . 1 . 2]" 1
216 1 18 LEU HA 1 18 LEU MD2 . . 2.720 1.957 1.871 2.104 . 0 0 "[ . 1 . 2]" 1
217 1 18 LEU QB 1 18 LEU MD1 . . 2.470 1.959 1.939 1.977 . 0 0 "[ . 1 . 2]" 1
218 1 18 LEU QB 1 18 LEU MD2 . . 2.800 2.080 2.043 2.134 . 0 0 "[ . 1 . 2]" 1
219 1 18 LEU QB 1 19 SER H . . 5.010 3.962 3.888 4.015 . 0 0 "[ . 1 . 2]" 1
220 1 18 LEU HG 1 19 SER H . . 5.270 4.756 4.554 4.941 . 0 0 "[ . 1 . 2]" 1
221 1 19 SER H 1 19 SER QB . . 3.900 2.370 2.173 2.677 . 0 0 "[ . 1 . 2]" 1
222 1 19 SER QB 1 20 GLY H . . 4.460 3.268 2.684 3.990 . 0 0 "[ . 1 . 2]" 1
223 1 20 GLY H 1 31 TRP HH2 . . 5.500 6.284 5.683 6.919 1.419 18 17 "[* ******** ***-*+**]" 1
224 1 20 GLY HA2 1 21 THR HB . . 4.550 4.507 4.416 4.604 0.054 8 0 "[ . 1 . 2]" 1
225 1 20 GLY HA2 1 31 TRP HE3 . . 5.500 4.636 4.382 5.039 . 0 0 "[ . 1 . 2]" 1
226 1 20 GLY HA2 1 31 TRP HH2 . . 5.500 4.257 3.864 4.722 . 0 0 "[ . 1 . 2]" 1
227 1 20 GLY HA2 1 46 LYS QD . . 5.500 5.327 4.942 5.726 0.226 8 0 "[ . 1 . 2]" 1
228 1 20 GLY HA3 1 31 TRP HE3 . . 5.500 5.754 5.447 6.143 0.643 18 1 "[ . 1 . + 2]" 1
229 1 20 GLY HA3 1 31 TRP HH2 . . 5.500 5.850 5.448 6.318 0.818 18 3 "[ * . 1 . -+ 2]" 1
230 1 21 THR H 1 21 THR HB . . 3.740 2.789 2.654 2.958 . 0 0 "[ . 1 . 2]" 1
231 1 21 THR H 1 22 VAL H . . 4.290 4.399 4.317 4.445 0.155 1 0 "[ . 1 . 2]" 1
232 1 21 THR H 1 23 TRP HD1 . . 5.500 5.203 4.920 5.352 . 0 0 "[ . 1 . 2]" 1
233 1 21 THR H 1 31 TRP HE3 . . 4.510 3.957 3.751 4.305 . 0 0 "[ . 1 . 2]" 1
234 1 21 THR H 1 31 TRP HH2 . . 5.050 4.440 4.012 4.905 . 0 0 "[ . 1 . 2]" 1
235 1 21 THR H 1 31 TRP HZ3 . . 5.500 2.495 2.144 2.955 . 0 0 "[ . 1 . 2]" 1
236 1 21 THR H 1 44 CYS HA . . 5.140 4.349 3.926 4.635 . 0 0 "[ . 1 . 2]" 1
237 1 21 THR H 1 45 CYS H . . 3.680 2.997 2.743 3.285 . 0 0 "[ . 1 . 2]" 1
238 1 21 THR HA 1 21 THR MG . . 3.290 2.462 2.412 2.524 . 0 0 "[ . 1 . 2]" 1
239 1 21 THR HA 1 22 VAL H . . 3.060 2.271 2.181 2.321 . 0 0 "[ . 1 . 2]" 1
240 1 21 THR HA 1 31 TRP HH2 . . 5.500 5.264 5.097 5.418 . 0 0 "[ . 1 . 2]" 1
241 1 21 THR HB 1 23 TRP HD1 . . 5.160 4.608 4.354 4.849 . 0 0 "[ . 1 . 2]" 1
242 1 21 THR HB 1 23 TRP HE3 . . 5.500 5.662 5.613 5.727 0.227 18 0 "[ . 1 . 2]" 1
243 1 21 THR HB 1 31 TRP HH2 . . 3.600 3.281 3.066 3.414 . 0 0 "[ . 1 . 2]" 1
244 1 21 THR HB 1 31 TRP HZ2 . . 4.930 4.784 4.553 4.926 . 0 0 "[ . 1 . 2]" 1
245 1 21 THR HB 1 31 TRP HZ3 . . 4.700 2.662 2.512 2.792 . 0 0 "[ . 1 . 2]" 1
246 1 21 THR MG 1 22 VAL H . . 2.980 2.628 2.460 2.752 . 0 0 "[ . 1 . 2]" 1
247 1 21 THR MG 1 23 TRP HB3 . . 5.500 5.137 5.004 5.289 . 0 0 "[ . 1 . 2]" 1
248 1 21 THR MG 1 23 TRP HD1 . . 4.710 4.500 4.268 4.665 . 0 0 "[ . 1 . 2]" 1
249 1 21 THR MG 1 23 TRP HE3 . . 4.790 3.998 3.935 4.026 . 0 0 "[ . 1 . 2]" 1
250 1 21 THR MG 1 23 TRP HH2 . . 5.500 3.258 3.171 3.384 . 0 0 "[ . 1 . 2]" 1
251 1 21 THR MG 1 23 TRP HZ3 . . 3.980 3.903 3.805 4.112 0.132 3 0 "[ . 1 . 2]" 1
252 1 21 THR MG 1 31 TRP HH2 . . 4.430 3.767 3.702 3.831 . 0 0 "[ . 1 . 2]" 1
253 1 21 THR MG 1 31 TRP HZ3 . . 5.200 4.134 4.002 4.271 . 0 0 "[ . 1 . 2]" 1
254 1 22 VAL H 1 22 VAL HB . . 2.800 2.988 2.142 3.083 0.283 11 0 "[ . 1 . 2]" 1
255 1 22 VAL H 1 22 VAL MG1 . . 3.920 2.098 1.966 3.414 . 0 0 "[ . 1 . 2]" 1
256 1 22 VAL H 1 22 VAL QG . . 3.150 2.053 1.960 2.667 . 0 0 "[ . 1 . 2]" 1
257 1 22 VAL H 1 22 VAL MG2 . . 3.920 3.740 2.784 3.830 . 0 0 "[ . 1 . 2]" 1
258 1 22 VAL H 1 23 TRP HD1 . . 5.500 5.346 5.229 5.487 . 0 0 "[ . 1 . 2]" 1
259 1 22 VAL HA 1 22 VAL MG1 . . 3.470 3.086 2.910 3.124 . 0 0 "[ . 1 . 2]" 1
260 1 22 VAL HA 1 22 VAL MG2 . . 3.470 2.254 2.030 2.330 . 0 0 "[ . 1 . 2]" 1
261 1 22 VAL HA 1 23 TRP H . . 2.950 1.849 1.795 1.977 . 0 0 "[ . 1 . 2]" 1
262 1 22 VAL HA 1 23 TRP HB2 . . 5.300 4.363 4.286 4.445 . 0 0 "[ . 1 . 2]" 1
263 1 22 VAL HA 1 23 TRP HD1 . . 5.340 3.202 3.053 3.344 . 0 0 "[ . 1 . 2]" 1
264 1 22 VAL HA 1 42 TYR HB2 . . 5.500 5.097 4.649 5.264 . 0 0 "[ . 1 . 2]" 1
265 1 22 VAL HA 1 42 TYR QD . . 5.500 5.086 5.037 5.128 . 0 0 "[ . 1 . 2]" 1
266 1 22 VAL HA 1 43 GLU H . . 4.950 4.091 4.040 4.158 . 0 0 "[ . 1 . 2]" 1
267 1 22 VAL HA 1 43 GLU HA . . 5.500 5.092 4.980 5.199 . 0 0 "[ . 1 . 2]" 1
268 1 22 VAL HA 1 43 GLU HB2 . . 5.480 5.065 4.730 5.244 . 0 0 "[ . 1 . 2]" 1
269 1 22 VAL HA 1 44 CYS H . . 5.500 4.459 4.318 4.555 . 0 0 "[ . 1 . 2]" 1
270 1 22 VAL HA 1 44 CYS HA . . 4.130 2.274 2.171 2.390 . 0 0 "[ . 1 . 2]" 1
271 1 22 VAL HA 1 44 CYS HB2 . . 4.810 4.867 4.494 5.107 0.297 6 0 "[ . 1 . 2]" 1
272 1 22 VAL HA 1 45 CYS H . . 5.500 3.342 3.046 3.547 . 0 0 "[ . 1 . 2]" 1
273 1 22 VAL HA 1 45 CYS HB2 . . 5.500 5.096 4.897 5.248 . 0 0 "[ . 1 . 2]" 1
274 1 22 VAL HB 1 42 TYR HB3 . . 5.500 4.627 4.547 4.949 . 0 0 "[ . 1 . 2]" 1
275 1 22 VAL HB 1 42 TYR QD . . 5.500 3.887 3.747 4.065 . 0 0 "[ . 1 . 2]" 1
276 1 22 VAL HB 1 43 GLU H . . 5.500 4.583 4.440 5.434 . 0 0 "[ . 1 . 2]" 1
277 1 22 VAL QG 1 23 TRP H . . 3.310 1.934 1.845 2.466 . 0 0 "[ . 1 . 2]" 1
278 1 22 VAL QG 1 23 TRP HA . . 4.690 3.462 3.358 3.509 . 0 0 "[ . 1 . 2]" 1
279 1 22 VAL QG 1 24 VAL H . . 5.440 3.679 3.381 3.953 . 0 0 "[ . 1 . 2]" 1
280 1 22 VAL QG 1 24 VAL HA . . 4.530 3.306 3.181 3.398 . 0 0 "[ . 1 . 2]" 1
281 1 22 VAL QG 1 24 VAL HB . . 5.440 4.158 4.058 4.340 . 0 0 "[ . 1 . 2]" 1
282 1 22 VAL QG 1 24 VAL QG . . 2.880 2.038 1.980 2.079 . 0 0 "[ . 1 . 2]" 1
283 1 22 VAL QG 1 25 GLY H . . 5.440 5.029 4.834 5.132 . 0 0 "[ . 1 . 2]" 1
284 1 22 VAL QG 1 39 ASN QD . . 4.480 2.586 2.375 2.770 . 0 0 "[ . 1 . 2]" 1
285 1 22 VAL QG 1 41 ALA MB . . 5.440 4.884 4.698 5.007 . 0 0 "[ . 1 . 2]" 1
286 1 22 VAL QG 1 42 TYR H . . 5.440 4.109 4.062 4.153 . 0 0 "[ . 1 . 2]" 1
287 1 22 VAL QG 1 42 TYR HA . . 4.720 3.584 3.555 3.692 . 0 0 "[ . 1 . 2]" 1
288 1 22 VAL QG 1 42 TYR HB2 . . 3.330 2.041 1.994 2.321 . 0 0 "[ . 1 . 2]" 1
289 1 22 VAL QG 1 42 TYR HB3 . . 3.330 1.972 1.923 2.003 . 0 0 "[ . 1 . 2]" 1
290 1 22 VAL QG 1 42 TYR QD . . 3.040 1.859 1.831 2.014 . 0 0 "[ . 1 . 2]" 1
291 1 22 VAL QG 1 42 TYR QE . . 4.680 3.127 3.034 3.180 . 0 0 "[ . 1 . 2]" 1
292 1 22 VAL QG 1 43 GLU H . . 4.050 2.041 1.978 2.671 . 0 0 "[ . 1 . 2]" 1
293 1 22 VAL QG 1 43 GLU HB2 . . 5.440 3.907 3.828 4.270 . 0 0 "[ . 1 . 2]" 1
294 1 22 VAL QG 1 43 GLU HB3 . . 5.440 4.303 4.239 4.467 . 0 0 "[ . 1 . 2]" 1
295 1 22 VAL QG 1 44 CYS HA . . 4.570 3.179 2.247 3.307 . 0 0 "[ . 1 . 2]" 1
296 1 22 VAL MG1 1 23 TRP H . . 4.090 3.668 2.607 3.790 . 0 0 "[ . 1 . 2]" 1
297 1 22 VAL MG1 1 39 ASN QD . . 5.500 3.270 3.030 3.935 . 0 0 "[ . 1 . 2]" 1
298 1 22 VAL MG1 1 42 TYR HB3 . . 4.430 3.883 1.930 4.025 . 0 0 "[ . 1 . 2]" 1
299 1 22 VAL MG1 1 42 TYR QD . . 3.920 2.528 2.095 2.642 . 0 0 "[ . 1 . 2]" 1
300 1 22 VAL MG1 1 42 TYR QE . . 5.500 3.388 3.116 3.536 . 0 0 "[ . 1 . 2]" 1
301 1 22 VAL MG1 1 43 GLU H . . 5.500 4.570 2.810 4.707 . 0 0 "[ . 1 . 2]" 1
302 1 22 VAL MG1 1 44 CYS HA . . 5.340 4.238 4.022 4.445 . 0 0 "[ . 1 . 2]" 1
303 1 22 VAL MG2 1 23 TRP H . . 4.090 1.968 1.850 3.042 . 0 0 "[ . 1 . 2]" 1
304 1 22 VAL MG2 1 39 ASN QD . . 5.500 2.723 2.461 2.964 . 0 0 "[ . 1 . 2]" 1
305 1 22 VAL MG2 1 42 TYR HB3 . . 4.430 2.060 1.954 3.603 . 0 0 "[ . 1 . 2]" 1
306 1 22 VAL MG2 1 42 TYR QD . . 3.920 1.936 1.871 2.609 . 0 0 "[ . 1 . 2]" 1
307 1 22 VAL MG2 1 42 TYR QE . . 5.500 3.692 3.593 4.175 . 0 0 "[ . 1 . 2]" 1
308 1 22 VAL MG2 1 43 GLU H . . 5.500 2.076 1.980 3.340 . 0 0 "[ . 1 . 2]" 1
309 1 22 VAL MG2 1 44 CYS HA . . 5.340 3.295 2.253 3.428 . 0 0 "[ . 1 . 2]" 1
310 1 23 TRP H 1 23 TRP HB2 . . 3.310 2.796 2.745 2.909 . 0 0 "[ . 1 . 2]" 1
311 1 23 TRP H 1 23 TRP HB3 . . 3.850 3.822 3.801 3.863 0.013 5 0 "[ . 1 . 2]" 1
312 1 23 TRP H 1 23 TRP HD1 . . 4.130 2.796 2.650 2.898 . 0 0 "[ . 1 . 2]" 1
313 1 23 TRP H 1 24 VAL H . . 4.400 4.109 3.889 4.274 . 0 0 "[ . 1 . 2]" 1
314 1 23 TRP H 1 42 TYR HB3 . . 4.420 3.751 3.574 3.925 . 0 0 "[ . 1 . 2]" 1
315 1 23 TRP H 1 42 TYR QD . . 5.500 4.949 4.849 5.048 . 0 0 "[ . 1 . 2]" 1
316 1 23 TRP H 1 43 GLU H . . 4.110 3.009 2.855 3.100 . 0 0 "[ . 1 . 2]" 1
317 1 23 TRP H 1 43 GLU HB2 . . 3.710 3.950 3.621 4.151 0.441 10 0 "[ . 1 . 2]" 1
318 1 23 TRP H 1 44 CYS H . . 5.140 4.923 4.806 5.034 . 0 0 "[ . 1 . 2]" 1
319 1 23 TRP H 1 44 CYS HA . . 3.980 3.620 3.536 3.795 . 0 0 "[ . 1 . 2]" 1
320 1 23 TRP HA 1 23 TRP HD1 . . 5.040 4.428 4.367 4.501 . 0 0 "[ . 1 . 2]" 1
321 1 23 TRP HA 1 23 TRP HE3 . . 3.980 3.115 2.936 3.300 . 0 0 "[ . 1 . 2]" 1
322 1 23 TRP HA 1 24 VAL H . . 2.810 2.051 1.895 2.211 . 0 0 "[ . 1 . 2]" 1
323 1 23 TRP HA 1 24 VAL HA . . 4.560 4.294 4.240 4.321 . 0 0 "[ . 1 . 2]" 1
324 1 23 TRP HA 1 24 VAL QG . . 3.990 3.182 3.127 3.242 . 0 0 "[ . 1 . 2]" 1
325 1 23 TRP HB2 1 23 TRP HD1 . . 3.330 2.574 2.541 2.600 . 0 0 "[ . 1 . 2]" 1
326 1 23 TRP HB2 1 23 TRP HE3 . . 4.110 4.200 4.155 4.244 0.134 4 0 "[ . 1 . 2]" 1
327 1 23 TRP HB2 1 24 VAL H . . 4.440 4.041 3.886 4.164 . 0 0 "[ . 1 . 2]" 1
328 1 23 TRP HB2 1 27 CYS HA . . 3.520 2.163 2.050 2.318 . 0 0 "[ . 1 . 2]" 1
329 1 23 TRP HB2 1 43 GLU HB2 . . 3.890 3.610 3.400 3.899 0.009 5 0 "[ . 1 . 2]" 1
330 1 23 TRP HB2 1 43 GLU QG . . 5.270 5.474 4.515 5.802 0.532 5 1 "[ + 1 . 2]" 1
331 1 23 TRP HB3 1 23 TRP HD1 . . 3.890 3.774 3.735 3.795 . 0 0 "[ . 1 . 2]" 1
332 1 23 TRP HB3 1 23 TRP HE3 . . 3.540 2.722 2.665 2.781 . 0 0 "[ . 1 . 2]" 1
333 1 23 TRP HB3 1 24 VAL H . . 4.470 3.478 3.304 3.643 . 0 0 "[ . 1 . 2]" 1
334 1 23 TRP HB3 1 24 VAL HA . . 5.500 5.203 5.015 5.397 . 0 0 "[ . 1 . 2]" 1
335 1 23 TRP HB3 1 27 CYS HA . . 3.650 3.137 2.861 3.416 . 0 0 "[ . 1 . 2]" 1
336 1 23 TRP HB3 1 28 ALA H . . 5.100 3.777 3.509 4.334 . 0 0 "[ . 1 . 2]" 1
337 1 23 TRP HD1 1 27 CYS HA . . 4.540 2.824 2.552 3.071 . 0 0 "[ . 1 . 2]" 1
338 1 23 TRP HD1 1 31 TRP HB2 . . 5.500 5.119 4.919 5.345 . 0 0 "[ . 1 . 2]" 1
339 1 23 TRP HD1 1 44 CYS H . . 5.400 5.385 5.321 5.452 0.052 16 0 "[ . 1 . 2]" 1
340 1 23 TRP HD1 1 44 CYS HA . . 5.080 3.794 3.602 4.002 . 0 0 "[ . 1 . 2]" 1
341 1 23 TRP HD1 1 45 CYS H . . 4.040 3.249 2.860 3.540 . 0 0 "[ . 1 . 2]" 1
342 1 23 TRP HD1 1 45 CYS HB2 . . 3.290 2.794 2.585 3.087 . 0 0 "[ . 1 . 2]" 1
343 1 23 TRP HD1 1 45 CYS HB3 . . 5.030 4.392 4.172 4.650 . 0 0 "[ . 1 . 2]" 1
344 1 23 TRP HE3 1 24 VAL H . . 5.500 4.613 4.356 4.923 . 0 0 "[ . 1 . 2]" 1
345 1 23 TRP HE3 1 27 CYS HA . . 5.500 5.219 5.033 5.367 . 0 0 "[ . 1 . 2]" 1
346 1 23 TRP HE3 1 28 ALA MB . . 4.440 3.184 3.101 3.272 . 0 0 "[ . 1 . 2]" 1
347 1 23 TRP HH2 1 28 ALA MB . . 4.010 3.382 3.351 3.421 . 0 0 "[ . 1 . 2]" 1
348 1 23 TRP HH2 1 31 TRP HD1 . . 5.500 5.548 5.524 5.587 0.087 4 0 "[ . 1 . 2]" 1
349 1 23 TRP HH2 1 31 TRP HE1 . . 4.600 3.859 3.756 3.969 . 0 0 "[ . 1 . 2]" 1
350 1 23 TRP HH2 1 31 TRP HH2 . . 4.720 4.442 4.333 4.559 . 0 0 "[ . 1 . 2]" 1
351 1 23 TRP HH2 1 31 TRP HZ2 . . 3.840 3.348 3.222 3.481 . 0 0 "[ . 1 . 2]" 1
352 1 23 TRP HH2 1 31 TRP HZ3 . . 5.500 5.605 5.572 5.646 0.146 3 0 "[ . 1 . 2]" 1
353 1 23 TRP HZ3 1 28 ALA HA . . 5.500 5.361 5.125 5.512 0.012 10 0 "[ . 1 . 2]" 1
354 1 23 TRP HZ3 1 28 ALA MB . . 4.120 3.370 3.249 3.421 . 0 0 "[ . 1 . 2]" 1
355 1 24 VAL H 1 24 VAL HB . . 3.680 3.271 2.237 3.740 0.060 6 0 "[ . 1 . 2]" 1
356 1 24 VAL H 1 24 VAL QG . . 2.980 2.151 1.971 2.347 . 0 0 "[ . 1 . 2]" 1
357 1 24 VAL H 1 43 GLU H . . 5.340 4.751 4.573 4.911 . 0 0 "[ . 1 . 2]" 1
358 1 24 VAL HA 1 24 VAL QG . . 2.940 2.241 2.094 2.352 . 0 0 "[ . 1 . 2]" 1
359 1 24 VAL HA 1 25 GLY H . . 2.790 2.276 2.107 2.370 . 0 0 "[ . 1 . 2]" 1
360 1 24 VAL HA 1 25 GLY HA2 . . 4.480 4.467 4.357 4.544 0.064 1 0 "[ . 1 . 2]" 1
361 1 24 VAL HA 1 26 SER H . . 5.500 3.745 3.285 4.061 . 0 0 "[ . 1 . 2]" 1
362 1 24 VAL HA 1 42 TYR HA . . 3.540 2.039 1.950 2.255 . 0 0 "[ . 1 . 2]" 1
363 1 24 VAL HA 1 42 TYR HB2 . . 4.090 3.889 3.782 4.037 . 0 0 "[ . 1 . 2]" 1
364 1 24 VAL HA 1 42 TYR HB3 . . 3.720 2.258 2.118 2.392 . 0 0 "[ . 1 . 2]" 1
365 1 24 VAL HA 1 42 TYR QD . . 3.600 3.064 2.648 3.237 . 0 0 "[ . 1 . 2]" 1
366 1 24 VAL HA 1 42 TYR QE . . 5.350 4.656 4.296 4.774 . 0 0 "[ . 1 . 2]" 1
367 1 24 VAL HA 1 43 GLU H . . 3.700 2.956 2.783 3.195 . 0 0 "[ . 1 . 2]" 1
368 1 24 VAL HB 1 25 GLY HA3 . . 4.740 4.721 4.643 4.798 0.058 18 0 "[ . 1 . 2]" 1
369 1 24 VAL HB 1 42 TYR QD . . 4.180 2.810 2.014 4.338 0.158 18 0 "[ . 1 . 2]" 1
370 1 24 VAL HB 1 42 TYR QE . . 4.880 3.557 3.024 4.539 . 0 0 "[ . 1 . 2]" 1
371 1 24 VAL QG 1 25 GLY H . . 3.620 2.594 2.282 2.718 . 0 0 "[ . 1 . 2]" 1
372 1 24 VAL QG 1 25 GLY HA2 . . 4.560 3.537 3.424 3.587 . 0 0 "[ . 1 . 2]" 1
373 1 24 VAL QG 1 25 GLY HA3 . . 4.350 3.103 3.017 3.175 . 0 0 "[ . 1 . 2]" 1
374 1 24 VAL QG 1 26 SER H . . 5.500 4.058 3.948 4.169 . 0 0 "[ . 1 . 2]" 1
375 1 24 VAL QG 1 42 TYR HA . . 4.080 3.214 2.980 3.370 . 0 0 "[ . 1 . 2]" 1
376 1 24 VAL QG 1 42 TYR HB2 . . 4.130 3.404 3.359 3.440 . 0 0 "[ . 1 . 2]" 1
377 1 24 VAL QG 1 42 TYR HB3 . . 3.850 2.121 2.085 2.160 . 0 0 "[ . 1 . 2]" 1
378 1 24 VAL QG 1 42 TYR QD . . 3.300 2.336 1.947 2.565 . 0 0 "[ . 1 . 2]" 1
379 1 24 VAL QG 1 42 TYR QE . . 3.330 2.455 2.232 2.615 . 0 0 "[ . 1 . 2]" 1
380 1 24 VAL QG 1 43 GLU H . . 4.530 3.538 3.496 3.624 . 0 0 "[ . 1 . 2]" 1
381 1 25 GLY H 1 26 SER H . . 5.370 3.404 2.655 3.741 . 0 0 "[ . 1 . 2]" 1
382 1 25 GLY H 1 41 ALA MB . . 5.400 4.142 3.993 4.438 . 0 0 "[ . 1 . 2]" 1
383 1 25 GLY H 1 42 TYR H . . 5.500 4.744 4.473 4.866 . 0 0 "[ . 1 . 2]" 1
384 1 25 GLY H 1 42 TYR HA . . 3.350 2.550 2.270 2.720 . 0 0 "[ . 1 . 2]" 1
385 1 25 GLY H 1 42 TYR HB2 . . 5.420 5.341 5.063 5.458 0.038 3 0 "[ . 1 . 2]" 1
386 1 25 GLY H 1 42 TYR HB3 . . 4.320 4.109 3.849 4.219 . 0 0 "[ . 1 . 2]" 1
387 1 25 GLY H 1 42 TYR QD . . 4.760 3.293 3.054 3.405 . 0 0 "[ . 1 . 2]" 1
388 1 25 GLY H 1 42 TYR QE . . 5.500 4.992 4.854 5.090 . 0 0 "[ . 1 . 2]" 1
389 1 25 GLY HA2 1 26 SER HA . . 5.500 4.924 4.781 5.055 . 0 0 "[ . 1 . 2]" 1
390 1 25 GLY HA3 1 26 SER H . . 3.070 2.798 2.575 3.178 0.108 4 0 "[ . 1 . 2]" 1
391 1 26 SER H 1 26 SER HB2 . . 4.020 3.676 3.412 4.051 0.031 3 0 "[ . 1 . 2]" 1
392 1 26 SER H 1 26 SER HB3 . . 4.020 3.334 2.913 3.745 . 0 0 "[ . 1 . 2]" 1
393 1 26 SER H 1 27 CYS H . . 5.010 4.294 4.148 4.385 . 0 0 "[ . 1 . 2]" 1
394 1 26 SER HA 1 27 CYS H . . 2.840 2.387 2.179 2.510 . 0 0 "[ . 1 . 2]" 1
395 1 26 SER HA 1 43 GLU QG . . 4.370 3.664 3.070 4.029 . 0 0 "[ . 1 . 2]" 1
396 1 26 SER QB 1 27 CYS H . . 3.620 3.066 2.455 3.336 . 0 0 "[ . 1 . 2]" 1
397 1 27 CYS H 1 27 CYS QB . . 3.320 2.168 2.029 2.254 . 0 0 "[ . 1 . 2]" 1
398 1 27 CYS H 1 43 GLU HB2 . . 4.540 3.749 3.210 4.325 . 0 0 "[ . 1 . 2]" 1
399 1 27 CYS H 1 43 GLU HB3 . . 4.510 4.392 3.888 5.261 0.751 16 1 "[ . 1 .+ 2]" 1
400 1 27 CYS HA 1 28 ALA MB . . 4.250 3.762 3.730 3.808 . 0 0 "[ . 1 . 2]" 1
401 1 27 CYS HA 1 31 TRP HB2 . . 5.280 4.858 4.722 4.965 . 0 0 "[ . 1 . 2]" 1
402 1 27 CYS HA 1 43 GLU HB2 . . 4.030 3.996 3.738 4.280 0.250 5 0 "[ . 1 . 2]" 1
403 1 27 CYS QB 1 28 ALA H . . 3.820 3.249 2.954 3.400 . 0 0 "[ . 1 . 2]" 1
404 1 27 CYS QB 1 31 TRP HB2 . . 4.210 4.235 4.164 4.292 0.082 9 0 "[ . 1 . 2]" 1
405 1 28 ALA H 1 28 ALA MB . . 3.480 2.064 2.012 2.151 . 0 0 "[ . 1 . 2]" 1
406 1 28 ALA HA 1 29 SER H . . 3.100 2.115 2.059 2.198 . 0 0 "[ . 1 . 2]" 1
407 1 28 ALA HA 1 31 TRP H . . 5.500 5.040 4.957 5.137 . 0 0 "[ . 1 . 2]" 1
408 1 28 ALA HA 1 31 TRP HD1 . . 5.500 4.928 4.728 5.101 . 0 0 "[ . 1 . 2]" 1
409 1 28 ALA MB 1 29 SER H . . 3.770 3.061 2.912 3.130 . 0 0 "[ . 1 . 2]" 1
410 1 28 ALA MB 1 31 TRP H . . 5.180 3.569 3.469 3.710 . 0 0 "[ . 1 . 2]" 1
411 1 28 ALA MB 1 31 TRP HB2 . . 5.500 2.864 2.666 3.166 . 0 0 "[ . 1 . 2]" 1
412 1 28 ALA MB 1 31 TRP HB3 . . 5.500 3.935 3.713 4.221 . 0 0 "[ . 1 . 2]" 1
413 1 28 ALA MB 1 31 TRP HD1 . . 3.390 2.652 2.502 2.763 . 0 0 "[ . 1 . 2]" 1
414 1 28 ALA MB 1 31 TRP HE1 . . 5.500 3.217 3.073 3.322 . 0 0 "[ . 1 . 2]" 1
415 1 28 ALA MB 1 31 TRP HE3 . . 5.500 4.286 4.115 4.455 . 0 0 "[ . 1 . 2]" 1
416 1 28 ALA MB 1 31 TRP HZ2 . . 5.500 4.666 4.604 4.719 . 0 0 "[ . 1 . 2]" 1
417 1 28 ALA MB 1 31 TRP HZ3 . . 5.500 5.451 5.323 5.573 0.073 13 0 "[ . 1 . 2]" 1
418 1 29 SER H 1 29 SER QB . . 2.960 2.509 1.981 2.789 . 0 0 "[ . 1 . 2]" 1
419 1 29 SER H 1 30 GLY H . . 3.420 3.381 3.263 3.481 0.061 15 0 "[ . 1 . 2]" 1
420 1 29 SER H 1 31 TRP H . . 4.830 4.583 4.495 4.745 . 0 0 "[ . 1 . 2]" 1
421 1 29 SER H 1 31 TRP HD1 . . 5.500 4.770 4.337 5.072 . 0 0 "[ . 1 . 2]" 1
422 1 29 SER HA 1 30 GLY HA2 . . 4.980 4.664 4.570 4.721 . 0 0 "[ . 1 . 2]" 1
423 1 29 SER HA 1 31 TRP H . . 4.260 4.339 4.193 4.554 0.294 19 0 "[ . 1 . 2]" 1
424 1 29 SER HA 1 31 TRP HD1 . . 5.500 5.624 5.350 5.845 0.345 14 0 "[ . 1 . 2]" 1
425 1 29 SER QB 1 30 GLY H . . 3.360 2.924 2.133 3.311 . 0 0 "[ . 1 . 2]" 1
426 1 29 SER QB 1 31 TRP H . . 5.500 4.775 4.404 4.967 . 0 0 "[ . 1 . 2]" 1
427 1 29 SER QB 1 31 TRP HD1 . . 5.500 4.974 4.760 5.103 . 0 0 "[ . 1 . 2]" 1
428 1 30 GLY H 1 31 TRP H . . 3.020 2.444 1.777 2.882 . 0 0 "[ . 1 . 2]" 1
429 1 30 GLY H 1 31 TRP HD1 . . 3.910 2.583 2.334 3.045 . 0 0 "[ . 1 . 2]" 1
430 1 30 GLY H 1 47 GLN QE . . 5.040 3.656 3.321 3.858 . 0 0 "[ . 1 . 2]" 1
431 1 30 GLY HA2 1 31 TRP HD1 . . 4.750 4.446 4.294 4.556 . 0 0 "[ . 1 . 2]" 1
432 1 30 GLY HA3 1 31 TRP H . . 3.230 3.347 3.295 3.393 0.163 2 0 "[ . 1 . 2]" 1
433 1 30 GLY HA3 1 31 TRP HD1 . . 4.110 3.423 3.176 3.693 . 0 0 "[ . 1 . 2]" 1
434 1 31 TRP H 1 31 TRP HB2 . . 3.360 2.637 2.513 2.743 . 0 0 "[ . 1 . 2]" 1
435 1 31 TRP H 1 31 TRP HB3 . . 3.660 3.736 3.669 3.776 0.116 12 0 "[ . 1 . 2]" 1
436 1 31 TRP H 1 31 TRP HD1 . . 3.310 2.530 2.466 2.598 . 0 0 "[ . 1 . 2]" 1
437 1 31 TRP H 1 32 HIS HD2 . . 5.210 5.234 4.899 5.458 0.248 14 0 "[ . 1 . 2]" 1
438 1 31 TRP H 1 47 GLN QE . . 4.570 3.641 3.575 3.709 . 0 0 "[ . 1 . 2]" 1
439 1 31 TRP H 1 47 GLN QG . . 4.650 4.552 4.319 4.766 0.116 10 0 "[ . 1 . 2]" 1
440 1 31 TRP HA 1 31 TRP HE3 . . 5.500 4.395 4.246 4.534 . 0 0 "[ . 1 . 2]" 1
441 1 31 TRP HA 1 32 HIS H . . 3.120 2.603 2.534 2.658 . 0 0 "[ . 1 . 2]" 1
442 1 31 TRP HA 1 46 LYS H . . 5.260 4.811 4.676 5.002 . 0 0 "[ . 1 . 2]" 1
443 1 31 TRP HA 1 46 LYS QZ . . 5.500 2.949 2.746 3.190 . 0 0 "[ . 1 . 2]" 1
444 1 31 TRP HA 1 47 GLN QE . . 3.780 2.824 2.681 2.923 . 0 0 "[ . 1 . 2]" 1
445 1 31 TRP HB2 1 31 TRP HD1 . . 3.760 3.282 3.239 3.352 . 0 0 "[ . 1 . 2]" 1
446 1 31 TRP HB2 1 32 HIS H . . 4.000 3.156 3.025 3.245 . 0 0 "[ . 1 . 2]" 1
447 1 31 TRP HB2 1 32 HIS HA . . 5.380 4.328 4.118 4.458 . 0 0 "[ . 1 . 2]" 1
448 1 31 TRP HB2 1 32 HIS HD2 . . 5.380 5.377 5.068 5.473 0.093 14 0 "[ . 1 . 2]" 1
449 1 31 TRP HB2 1 46 LYS QZ . . 5.340 4.223 4.157 4.255 . 0 0 "[ . 1 . 2]" 1
450 1 31 TRP HB2 1 47 GLN QE . . 5.260 4.652 4.548 4.722 . 0 0 "[ . 1 . 2]" 1
451 1 31 TRP HB3 1 32 HIS H . . 3.530 2.103 2.020 2.200 . 0 0 "[ . 1 . 2]" 1
452 1 31 TRP HB3 1 32 HIS HB2 . . 5.470 5.270 5.212 5.350 . 0 0 "[ . 1 . 2]" 1
453 1 31 TRP HB3 1 45 CYS HA . . 5.500 4.593 4.445 4.715 . 0 0 "[ . 1 . 2]" 1
454 1 31 TRP HB3 1 46 LYS H . . 4.160 3.133 3.008 3.270 . 0 0 "[ . 1 . 2]" 1
455 1 31 TRP HB3 1 46 LYS QZ . . 3.930 2.954 2.846 3.059 . 0 0 "[ . 1 . 2]" 1
456 1 31 TRP HB3 1 47 GLN QE . . 5.500 4.472 4.354 4.594 . 0 0 "[ . 1 . 2]" 1
457 1 31 TRP HB3 1 47 GLN QG . . 4.920 3.288 2.950 3.680 . 0 0 "[ . 1 . 2]" 1
458 1 31 TRP HD1 1 47 GLN HB2 . . 5.500 4.806 4.630 4.958 . 0 0 "[ . 1 . 2]" 1
459 1 31 TRP HD1 1 47 GLN HB3 . . 5.500 5.638 5.601 5.687 0.187 5 0 "[ . 1 . 2]" 1
460 1 31 TRP HD1 1 47 GLN QE . . 5.500 2.609 2.454 2.704 . 0 0 "[ . 1 . 2]" 1
461 1 31 TRP HD1 1 47 GLN QG . . 5.310 3.756 3.441 4.117 . 0 0 "[ . 1 . 2]" 1
462 1 31 TRP HE3 1 32 HIS H . . 5.500 3.874 3.780 3.942 . 0 0 "[ . 1 . 2]" 1
463 1 31 TRP HE3 1 45 CYS H . . 5.500 4.305 4.165 4.460 . 0 0 "[ . 1 . 2]" 1
464 1 31 TRP HE3 1 45 CYS HB2 . . 4.380 2.580 2.457 2.665 . 0 0 "[ . 1 . 2]" 1
465 1 31 TRP HE3 1 45 CYS HB3 . . 4.410 2.760 2.605 2.900 . 0 0 "[ . 1 . 2]" 1
466 1 31 TRP HE3 1 46 LYS H . . 5.500 2.817 2.764 2.897 . 0 0 "[ . 1 . 2]" 1
467 1 31 TRP HE3 1 46 LYS HA . . 3.760 2.681 2.596 2.775 . 0 0 "[ . 1 . 2]" 1
468 1 31 TRP HE3 1 46 LYS QB . . 5.500 4.157 4.092 4.230 . 0 0 "[ . 1 . 2]" 1
469 1 31 TRP HE3 1 46 LYS QD . . 5.500 4.377 4.295 4.457 . 0 0 "[ . 1 . 2]" 1
470 1 31 TRP HE3 1 46 LYS QG . . 5.500 5.019 4.970 5.065 . 0 0 "[ . 1 . 2]" 1
471 1 31 TRP HE3 1 47 GLN H . . 4.970 3.981 3.870 4.102 . 0 0 "[ . 1 . 2]" 1
472 1 31 TRP HE3 1 47 GLN HB2 . . 4.730 3.503 3.132 3.979 . 0 0 "[ . 1 . 2]" 1
473 1 31 TRP HE3 1 47 GLN QG . . 4.400 3.989 3.806 4.255 . 0 0 "[ . 1 . 2]" 1
474 1 31 TRP HH2 1 47 GLN H . . 5.420 4.446 4.379 4.508 . 0 0 "[ . 1 . 2]" 1
475 1 31 TRP HH2 1 47 GLN HB2 . . 5.160 3.692 3.593 3.865 . 0 0 "[ . 1 . 2]" 1
476 1 31 TRP HZ2 1 47 GLN HB2 . . 5.050 3.351 3.216 3.546 . 0 0 "[ . 1 . 2]" 1
477 1 31 TRP HZ2 1 47 GLN QE . . 5.500 4.930 4.716 5.081 . 0 0 "[ . 1 . 2]" 1
478 1 31 TRP HZ2 1 47 GLN QG . . 5.500 4.748 4.550 4.901 . 0 0 "[ . 1 . 2]" 1
479 1 31 TRP HZ3 1 45 CYS HB2 . . 4.950 4.275 4.218 4.307 . 0 0 "[ . 1 . 2]" 1
480 1 31 TRP HZ3 1 47 GLN H . . 4.230 3.582 3.447 3.735 . 0 0 "[ . 1 . 2]" 1
481 1 31 TRP HZ3 1 47 GLN HB2 . . 5.500 3.809 3.670 4.091 . 0 0 "[ . 1 . 2]" 1
482 1 32 HIS H 1 32 HIS HB2 . . 3.450 3.172 3.110 3.225 . 0 0 "[ . 1 . 2]" 1
483 1 32 HIS H 1 32 HIS HD2 . . 4.530 3.121 2.927 3.210 . 0 0 "[ . 1 . 2]" 1
484 1 32 HIS H 1 33 LYS H . . 4.510 4.380 4.312 4.446 . 0 0 "[ . 1 . 2]" 1
485 1 32 HIS H 1 33 LYS HA . . 5.500 5.037 4.960 5.170 . 0 0 "[ . 1 . 2]" 1
486 1 32 HIS H 1 45 CYS HA . . 5.500 4.326 4.148 4.481 . 0 0 "[ . 1 . 2]" 1
487 1 32 HIS H 1 46 LYS H . . 3.380 2.841 2.712 2.971 . 0 0 "[ . 1 . 2]" 1
488 1 32 HIS H 1 46 LYS QB . . 5.500 5.195 5.131 5.248 . 0 0 "[ . 1 . 2]" 1
489 1 32 HIS H 1 46 LYS QD . . 5.500 3.573 3.432 3.678 . 0 0 "[ . 1 . 2]" 1
490 1 32 HIS H 1 46 LYS QZ . . 4.020 1.716 1.652 1.814 . 0 0 "[ . 1 . 2]" 1
491 1 32 HIS H 1 47 GLN QE . . 5.500 5.222 5.103 5.297 . 0 0 "[ . 1 . 2]" 1
492 1 32 HIS H 1 47 GLN QG . . 4.690 4.011 3.802 4.328 . 0 0 "[ . 1 . 2]" 1
493 1 32 HIS HA 1 33 LYS H . . 3.010 2.363 2.250 2.440 . 0 0 "[ . 1 . 2]" 1
494 1 32 HIS HA 1 33 LYS HB2 . . 5.500 4.502 4.397 4.633 . 0 0 "[ . 1 . 2]" 1
495 1 32 HIS HA 1 33 LYS QD . . 4.790 3.718 3.543 3.820 . 0 0 "[ . 1 . 2]" 1
496 1 32 HIS HB2 1 32 HIS HD2 . . 3.650 2.807 2.709 3.009 . 0 0 "[ . 1 . 2]" 1
497 1 32 HIS HB2 1 33 LYS H . . 3.280 3.256 3.180 3.316 0.036 20 0 "[ . 1 . 2]" 1
498 1 32 HIS HB3 1 33 LYS H . . 3.830 2.304 2.233 2.378 . 0 0 "[ . 1 . 2]" 1
499 1 32 HIS HB3 1 33 LYS HA . . 4.920 4.869 4.803 4.937 0.017 17 0 "[ . 1 . 2]" 1
500 1 32 HIS HB3 1 33 LYS HB2 . . 4.650 4.113 3.968 4.199 . 0 0 "[ . 1 . 2]" 1
501 1 32 HIS HB3 1 46 LYS QD . . 5.500 5.315 5.179 5.466 . 0 0 "[ . 1 . 2]" 1
502 1 32 HIS HB3 1 46 LYS QZ . . 4.930 3.419 3.331 3.555 . 0 0 "[ . 1 . 2]" 1
503 1 32 HIS HD2 1 33 LYS H . . 5.500 5.587 5.546 5.636 0.136 4 0 "[ . 1 . 2]" 1
504 1 32 HIS HD2 1 46 LYS H . . 5.500 5.524 5.410 5.584 0.084 7 0 "[ . 1 . 2]" 1
505 1 32 HIS HD2 1 46 LYS QD . . 5.500 4.950 4.870 5.018 . 0 0 "[ . 1 . 2]" 1
506 1 33 LYS H 1 33 LYS HB2 . . 3.310 2.216 2.154 2.269 . 0 0 "[ . 1 . 2]" 1
507 1 33 LYS H 1 33 LYS HB3 . . 3.510 3.464 3.414 3.512 0.002 16 0 "[ . 1 . 2]" 1
508 1 33 LYS H 1 33 LYS QD . . 3.540 2.627 2.549 2.698 . 0 0 "[ . 1 . 2]" 1
509 1 33 LYS HA 1 33 LYS HB2 . . 2.900 2.936 2.911 2.946 0.046 18 0 "[ . 1 . 2]" 1
510 1 33 LYS HA 1 33 LYS QD . . 2.930 2.196 2.108 2.287 . 0 0 "[ . 1 . 2]" 1
511 1 33 LYS HA 1 33 LYS QE . . 3.880 3.677 3.373 3.949 0.069 16 0 "[ . 1 . 2]" 1
512 1 33 LYS HA 1 33 LYS QG . . 3.170 2.117 2.038 2.213 . 0 0 "[ . 1 . 2]" 1
513 1 33 LYS HA 1 34 CYS H . . 3.020 2.043 1.999 2.098 . 0 0 "[ . 1 . 2]" 1
514 1 33 LYS HA 1 34 CYS HA . . 5.500 4.397 4.353 4.482 . 0 0 "[ . 1 . 2]" 1
515 1 33 LYS HA 1 34 CYS QB . . 5.340 4.068 3.796 4.310 . 0 0 "[ . 1 . 2]" 1
516 1 33 LYS HA 1 35 ASN H . . 4.440 3.240 3.064 3.415 . 0 0 "[ . 1 . 2]" 1
517 1 33 LYS HA 1 45 CYS HA . . 3.450 2.910 2.647 3.110 . 0 0 "[ . 1 . 2]" 1
518 1 33 LYS HA 1 45 CYS HB2 . . 5.500 5.253 4.965 5.479 . 0 0 "[ . 1 . 2]" 1
519 1 33 LYS HB2 1 33 LYS QE . . 4.920 3.863 3.678 3.973 . 0 0 "[ . 1 . 2]" 1
520 1 33 LYS HB2 1 35 ASN H . . 4.900 4.299 4.177 4.430 . 0 0 "[ . 1 . 2]" 1
521 1 33 LYS HB3 1 33 LYS QE . . 4.680 4.165 4.015 4.300 . 0 0 "[ . 1 . 2]" 1
522 1 33 LYS HB3 1 35 ASN H . . 3.640 2.685 2.509 2.892 . 0 0 "[ . 1 . 2]" 1
523 1 33 LYS QD 1 35 ASN H . . 5.130 4.681 4.622 4.725 . 0 0 "[ . 1 . 2]" 1
524 1 33 LYS QD 1 45 CYS HA . . 5.500 4.078 3.657 4.500 . 0 0 "[ . 1 . 2]" 1
525 1 33 LYS QE 1 33 LYS QG . . 2.790 1.993 1.802 2.166 . 0 0 "[ . 1 . 2]" 1
526 1 33 LYS QE 1 35 ASN H . . 5.010 5.029 4.881 5.233 0.223 16 0 "[ . 1 . 2]" 1
527 1 33 LYS QE 1 38 TYR QD . . 3.930 1.996 1.737 2.568 . 0 0 "[ . 1 . 2]" 1
528 1 33 LYS QE 1 43 GLU HA . . 4.960 4.307 3.719 5.027 0.067 16 0 "[ . 1 . 2]" 1
529 1 33 LYS QE 1 43 GLU QG . . 5.070 2.495 2.269 2.705 . 0 0 "[ . 1 . 2]" 1
530 1 33 LYS QG 1 34 CYS H . . 3.370 3.272 3.184 3.336 . 0 0 "[ . 1 . 2]" 1
531 1 33 LYS QG 1 35 ASN H . . 3.670 2.921 2.817 3.053 . 0 0 "[ . 1 . 2]" 1
532 1 33 LYS QG 1 38 TYR QB . . 5.500 4.003 3.873 4.106 . 0 0 "[ . 1 . 2]" 1
533 1 33 LYS QG 1 38 TYR QD . . 5.500 2.650 2.511 2.777 . 0 0 "[ . 1 . 2]" 1
534 1 33 LYS QG 1 38 TYR QE . . 5.000 3.101 2.774 3.415 . 0 0 "[ . 1 . 2]" 1
535 1 33 LYS QG 1 44 CYS H . . 5.500 4.844 4.438 4.972 . 0 0 "[ . 1 . 2]" 1
536 1 33 LYS QZ 1 35 ASN H . . 4.950 4.741 4.278 5.050 0.100 17 0 "[ . 1 . 2]" 1
537 1 33 LYS QZ 1 38 TYR H . . 5.500 5.260 4.613 5.996 0.496 3 0 "[ . 1 . 2]" 1
538 1 33 LYS QZ 1 38 TYR QB . . 3.810 2.475 1.756 3.037 . 0 0 "[ . 1 . 2]" 1
539 1 33 LYS QZ 1 38 TYR QE . . 3.970 3.689 2.259 4.813 0.843 10 5 "[ * . * + - . *2]" 1
540 1 34 CYS H 1 34 CYS HB2 . . 4.130 3.061 2.399 3.666 . 0 0 "[ . 1 . 2]" 1
541 1 34 CYS H 1 34 CYS QB . . 3.430 2.411 2.158 2.667 . 0 0 "[ . 1 . 2]" 1
542 1 34 CYS H 1 34 CYS HB3 . . 4.130 2.577 2.363 2.745 . 0 0 "[ . 1 . 2]" 1
543 1 34 CYS H 1 35 ASN H . . 3.470 2.518 2.360 2.678 . 0 0 "[ . 1 . 2]" 1
544 1 34 CYS H 1 45 CYS HA . . 3.420 2.568 2.125 2.723 . 0 0 "[ . 1 . 2]" 1
545 1 34 CYS H 1 45 CYS HB3 . . 4.590 4.551 4.230 4.621 0.031 16 0 "[ . 1 . 2]" 1
546 1 34 CYS H 1 46 LYS H . . 4.200 3.871 3.643 3.985 . 0 0 "[ . 1 . 2]" 1
547 1 34 CYS H 1 46 LYS QG . . 5.500 5.186 5.098 5.253 . 0 0 "[ . 1 . 2]" 1
548 1 34 CYS HA 1 46 LYS QB . . 5.500 4.502 4.319 4.701 . 0 0 "[ . 1 . 2]" 1
549 1 34 CYS HA 1 46 LYS QD . . 5.260 2.869 2.655 3.127 . 0 0 "[ . 1 . 2]" 1
550 1 34 CYS QB 1 45 CYS HA . . 3.750 3.280 2.976 3.481 . 0 0 "[ . 1 . 2]" 1
551 1 34 CYS QB 1 46 LYS H . . 3.620 3.116 2.945 3.387 . 0 0 "[ . 1 . 2]" 1
552 1 34 CYS QB 1 46 LYS QB . . 2.810 2.163 2.007 2.264 . 0 0 "[ . 1 . 2]" 1
553 1 34 CYS QB 1 46 LYS QG . . 3.590 2.680 2.457 2.976 . 0 0 "[ . 1 . 2]" 1
554 1 34 CYS QB 1 46 LYS QZ . . 4.000 3.431 3.387 3.473 . 0 0 "[ . 1 . 2]" 1
555 1 34 CYS QB 1 47 GLN H . . 5.340 5.429 5.247 5.576 0.236 11 0 "[ . 1 . 2]" 1
556 1 34 CYS HB2 1 46 LYS QD . . 3.660 2.383 1.889 2.931 . 0 0 "[ . 1 . 2]" 1
557 1 34 CYS HB3 1 46 LYS QD . . 3.660 2.645 1.861 3.462 . 0 0 "[ . 1 . 2]" 1
558 1 35 ASN H 1 35 ASN HB3 . . 3.930 3.494 3.350 3.618 . 0 0 "[ . 1 . 2]" 1
559 1 35 ASN H 1 37 GLU H . . 5.500 5.229 4.787 5.614 0.114 6 0 "[ . 1 . 2]" 1
560 1 35 ASN H 1 45 CYS HA . . 5.500 4.920 4.621 5.068 . 0 0 "[ . 1 . 2]" 1
561 1 35 ASN HA 1 36 ASP H . . 3.150 2.425 2.332 2.534 . 0 0 "[ . 1 . 2]" 1
562 1 35 ASN HB2 1 36 ASP H . . 3.410 2.397 2.234 2.706 . 0 0 "[ . 1 . 2]" 1
563 1 35 ASN HB2 1 36 ASP QB . . 4.500 4.082 3.847 4.329 . 0 0 "[ . 1 . 2]" 1
564 1 35 ASN HB2 1 37 GLU QG . . 4.600 2.936 2.596 3.083 . 0 0 "[ . 1 . 2]" 1
565 1 35 ASN HB3 1 35 ASN QD . . 3.120 2.928 2.749 3.055 . 0 0 "[ . 1 . 2]" 1
566 1 35 ASN HB3 1 36 ASP H . . 3.800 3.731 3.638 3.868 0.068 18 0 "[ . 1 . 2]" 1
567 1 35 ASN HB3 1 37 GLU H . . 5.500 4.643 4.290 4.892 . 0 0 "[ . 1 . 2]" 1
568 1 35 ASN HB3 1 37 GLU QG . . 5.080 4.285 3.962 4.400 . 0 0 "[ . 1 . 2]" 1
569 1 35 ASN QD 1 36 ASP H . . 4.430 3.824 3.594 4.013 . 0 0 "[ . 1 . 2]" 1
570 1 35 ASN QD 1 37 GLU H . . 4.460 2.914 2.569 3.475 . 0 0 "[ . 1 . 2]" 1
571 1 35 ASN QD 1 37 GLU QB . . 4.740 3.686 3.516 4.598 . 0 0 "[ . 1 . 2]" 1
572 1 35 ASN QD 1 37 GLU QG . . 5.340 2.011 1.742 3.504 . 0 0 "[ . 1 . 2]" 1
573 1 35 ASN QD 1 44 CYS H . . 5.500 4.188 3.633 4.626 . 0 0 "[ . 1 . 2]" 1
574 1 36 ASP H 1 36 ASP HB2 . . 3.150 2.278 1.994 2.493 . 0 0 "[ . 1 . 2]" 1
575 1 36 ASP H 1 36 ASP HB3 . . 3.150 2.753 2.491 3.174 0.024 18 0 "[ . 1 . 2]" 1
576 1 36 ASP H 1 37 GLU H . . 3.410 2.553 2.456 2.634 . 0 0 "[ . 1 . 2]" 1
577 1 36 ASP H 1 37 GLU QG . . 5.440 3.607 3.449 3.767 . 0 0 "[ . 1 . 2]" 1
578 1 36 ASP HA 1 37 GLU QG . . 5.500 5.008 4.959 5.080 . 0 0 "[ . 1 . 2]" 1
579 1 36 ASP QB 1 37 GLU H . . 4.260 2.589 2.194 3.183 . 0 0 "[ . 1 . 2]" 1
580 1 36 ASP QB 1 37 GLU HA . . 5.030 4.234 4.159 4.281 . 0 0 "[ . 1 . 2]" 1
581 1 36 ASP QB 1 37 GLU QB . . 5.200 3.702 3.527 3.923 . 0 0 "[ . 1 . 2]" 1
582 1 36 ASP HB2 1 37 GLU H . . 4.940 3.634 3.241 3.927 . 0 0 "[ . 1 . 2]" 1
583 1 36 ASP HB3 1 37 GLU H . . 4.940 2.671 2.217 3.365 . 0 0 "[ . 1 . 2]" 1
584 1 37 GLU H 1 37 GLU QB . . 3.080 2.736 2.560 2.821 . 0 0 "[ . 1 . 2]" 1
585 1 37 GLU H 1 37 GLU QG . . 3.430 1.865 1.756 2.028 . 0 0 "[ . 1 . 2]" 1
586 1 37 GLU H 1 38 TYR H . . 4.690 4.559 4.467 4.610 . 0 0 "[ . 1 . 2]" 1
587 1 37 GLU H 1 38 TYR QE . . 5.500 4.863 4.491 5.029 . 0 0 "[ . 1 . 2]" 1
588 1 37 GLU HA 1 37 GLU QG . . 3.480 3.280 3.259 3.307 . 0 0 "[ . 1 . 2]" 1
589 1 37 GLU HA 1 38 TYR H . . 2.790 2.719 2.596 2.853 0.063 18 0 "[ . 1 . 2]" 1
590 1 37 GLU HA 1 38 TYR QB . . 5.500 4.716 4.636 4.780 . 0 0 "[ . 1 . 2]" 1
591 1 37 GLU HA 1 38 TYR QD . . 4.760 3.804 3.523 3.960 . 0 0 "[ . 1 . 2]" 1
592 1 37 GLU QB 1 38 TYR H . . 3.240 2.270 2.116 2.396 . 0 0 "[ . 1 . 2]" 1
593 1 37 GLU QB 1 38 TYR HA . . 5.180 4.508 4.384 4.582 . 0 0 "[ . 1 . 2]" 1
594 1 37 GLU QB 1 38 TYR QB . . 5.500 4.833 4.736 4.920 . 0 0 "[ . 1 . 2]" 1
595 1 37 GLU QB 1 38 TYR QD . . 5.500 4.435 4.361 4.547 . 0 0 "[ . 1 . 2]" 1
596 1 37 GLU QG 1 38 TYR H . . 4.230 3.197 3.068 3.511 . 0 0 "[ . 1 . 2]" 1
597 1 37 GLU QG 1 39 ASN H . . 5.500 4.920 4.743 5.101 . 0 0 "[ . 1 . 2]" 1
598 1 37 GLU QG 1 39 ASN QD . . 5.500 5.899 5.433 6.919 1.419 2 7 "[ + *.- ** *. *2]" 1
599 1 37 GLU QG 1 44 CYS HB2 . . 5.430 5.076 4.597 5.781 0.351 2 0 "[ . 1 . 2]" 1
600 1 38 TYR H 1 38 TYR QB . . 3.290 3.007 2.957 3.069 . 0 0 "[ . 1 . 2]" 1
601 1 38 TYR H 1 38 TYR QD . . 3.770 2.961 2.812 3.196 . 0 0 "[ . 1 . 2]" 1
602 1 38 TYR H 1 39 ASN H . . 3.240 2.285 2.007 2.412 . 0 0 "[ . 1 . 2]" 1
603 1 38 TYR H 1 43 GLU HA . . 5.460 4.903 4.787 5.026 . 0 0 "[ . 1 . 2]" 1
604 1 38 TYR HA 1 38 TYR QD . . 3.340 2.943 2.909 2.990 . 0 0 "[ . 1 . 2]" 1
605 1 38 TYR HA 1 38 TYR QE . . 5.360 4.888 4.789 4.997 . 0 0 "[ . 1 . 2]" 1
606 1 38 TYR HA 1 39 ASN HA . . 5.500 4.884 4.811 4.935 . 0 0 "[ . 1 . 2]" 1
607 1 38 TYR QB 1 39 ASN H . . 3.490 2.051 1.963 2.152 . 0 0 "[ . 1 . 2]" 1
608 1 38 TYR QB 1 39 ASN HA . . 4.380 4.221 4.194 4.259 . 0 0 "[ . 1 . 2]" 1
609 1 38 TYR QB 1 39 ASN QB . . 3.340 3.204 3.120 3.448 0.108 12 0 "[ . 1 . 2]" 1
610 1 38 TYR QB 1 43 GLU HA . . 3.630 1.868 1.807 1.939 . 0 0 "[ . 1 . 2]" 1
611 1 38 TYR QB 1 43 GLU HB3 . . 5.480 2.904 2.384 3.101 . 0 0 "[ . 1 . 2]" 1
612 1 38 TYR QB 1 43 GLU QG . . 3.600 2.124 1.988 2.940 . 0 0 "[ . 1 . 2]" 1
613 1 38 TYR QB 1 44 CYS H . . 3.350 2.490 2.219 2.856 . 0 0 "[ . 1 . 2]" 1
614 1 38 TYR QD 1 39 ASN H . . 3.410 2.395 2.319 2.519 . 0 0 "[ . 1 . 2]" 1
615 1 38 TYR QD 1 39 ASN HA . . 5.500 4.994 4.947 5.083 . 0 0 "[ . 1 . 2]" 1
616 1 38 TYR QD 1 43 GLU HA . . 5.500 3.892 3.731 4.053 . 0 0 "[ . 1 . 2]" 1
617 1 38 TYR QD 1 43 GLU HB3 . . 5.500 4.314 3.901 4.849 . 0 0 "[ . 1 . 2]" 1
618 1 38 TYR QE 1 39 ASN H . . 5.130 4.435 4.365 4.500 . 0 0 "[ . 1 . 2]" 1
619 1 39 ASN H 1 39 ASN QB . . 3.280 3.079 3.029 3.168 . 0 0 "[ . 1 . 2]" 1
620 1 39 ASN H 1 40 ILE H . . 4.470 4.333 4.292 4.372 . 0 0 "[ . 1 . 2]" 1
621 1 39 ASN H 1 42 TYR H . . 4.720 5.346 5.195 5.472 0.752 14 17 "[***** ** ** *+*****-]" 1
622 1 39 ASN HA 1 39 ASN QD . . 4.600 3.159 2.910 3.481 . 0 0 "[ . 1 . 2]" 1
623 1 39 ASN HA 1 40 ILE H . . 2.810 2.379 2.336 2.479 . 0 0 "[ . 1 . 2]" 1
624 1 39 ASN HA 1 41 ALA H . . 4.910 4.262 4.177 4.345 . 0 0 "[ . 1 . 2]" 1
625 1 39 ASN QB 1 40 ILE H . . 4.110 2.564 2.446 2.689 . 0 0 "[ . 1 . 2]" 1
626 1 39 ASN QB 1 41 ALA H . . 4.440 2.401 2.278 2.525 . 0 0 "[ . 1 . 2]" 1
627 1 39 ASN QB 1 42 TYR H . . 4.110 2.326 2.202 2.466 . 0 0 "[ . 1 . 2]" 1
628 1 39 ASN QB 1 42 TYR HB2 . . 3.270 2.014 1.963 2.134 . 0 0 "[ . 1 . 2]" 1
629 1 39 ASN QB 1 42 TYR QD . . 4.580 3.302 2.654 3.547 . 0 0 "[ . 1 . 2]" 1
630 1 39 ASN QB 1 43 GLU H . . 4.890 3.507 3.347 3.665 . 0 0 "[ . 1 . 2]" 1
631 1 39 ASN QB 1 44 CYS HB2 . . 5.500 4.486 3.973 4.765 . 0 0 "[ . 1 . 2]" 1
632 1 39 ASN QD 1 40 ILE H . . 4.350 3.879 3.770 3.995 . 0 0 "[ . 1 . 2]" 1
633 1 39 ASN QD 1 40 ILE HB . . 5.500 5.055 4.926 5.194 . 0 0 "[ . 1 . 2]" 1
634 1 39 ASN QD 1 44 CYS HB2 . . 5.500 3.726 2.730 4.251 . 0 0 "[ . 1 . 2]" 1
635 1 40 ILE H 1 40 ILE HB . . 3.130 2.094 2.069 2.116 . 0 0 "[ . 1 . 2]" 1
636 1 40 ILE H 1 40 ILE MD . . 3.560 3.695 3.672 3.716 0.156 16 0 "[ . 1 . 2]" 1
637 1 40 ILE H 1 40 ILE HG12 . . 3.850 4.283 4.257 4.314 0.464 6 0 "[ . 1 . 2]" 1
638 1 40 ILE H 1 40 ILE QG . . 3.190 3.844 3.822 3.869 0.679 6 20 [*****+*****-********] 1
639 1 40 ILE H 1 40 ILE HG13 . . 3.850 4.349 4.312 4.389 0.539 4 8 "[** +.* 1 * . * *-]" 1
640 1 40 ILE H 1 40 ILE MG . . 3.840 2.055 1.949 2.123 . 0 0 "[ . 1 . 2]" 1
641 1 40 ILE H 1 41 ALA H . . 4.810 2.680 2.564 2.762 . 0 0 "[ . 1 . 2]" 1
642 1 40 ILE H 1 42 TYR H . . 4.260 3.995 3.872 4.116 . 0 0 "[ . 1 . 2]" 1
643 1 40 ILE HA 1 40 ILE MD . . 4.020 2.037 2.026 2.052 . 0 0 "[ . 1 . 2]" 1
644 1 40 ILE HA 1 40 ILE HG12 . . 4.080 3.768 3.756 3.789 . 0 0 "[ . 1 . 2]" 1
645 1 40 ILE HA 1 40 ILE QG . . 3.520 3.087 3.071 3.100 . 0 0 "[ . 1 . 2]" 1
646 1 40 ILE HA 1 40 ILE HG13 . . 4.080 3.278 3.258 3.292 . 0 0 "[ . 1 . 2]" 1
647 1 40 ILE HA 1 40 ILE MG . . 2.960 3.203 3.194 3.212 0.252 15 0 "[ . 1 . 2]" 1
648 1 40 ILE HA 1 41 ALA H . . 3.570 3.295 3.274 3.317 . 0 0 "[ . 1 . 2]" 1
649 1 40 ILE HA 1 42 TYR H . . 4.790 5.162 5.083 5.276 0.486 14 0 "[ . 1 . 2]" 1
650 1 40 ILE HB 1 40 ILE MD . . 3.330 2.314 2.303 2.326 . 0 0 "[ . 1 . 2]" 1
651 1 40 ILE HB 1 41 ALA H . . 3.760 3.560 3.489 3.606 . 0 0 "[ . 1 . 2]" 1
652 1 40 ILE HB 1 42 TYR H . . 5.500 5.034 4.936 5.288 . 0 0 "[ . 1 . 2]" 1
653 1 40 ILE MD 1 40 ILE MG . . 2.400 3.160 3.151 3.167 0.767 15 20 [**********-***+*****] 1
654 1 40 ILE MD 1 41 ALA H . . 4.830 4.150 4.110 4.188 . 0 0 "[ . 1 . 2]" 1
655 1 40 ILE MD 1 42 TYR H . . 5.500 5.629 5.555 5.787 0.287 12 0 "[ . 1 . 2]" 1
656 1 40 ILE QG 1 41 ALA H . . 4.410 3.527 3.419 3.630 . 0 0 "[ . 1 . 2]" 1
657 1 40 ILE QG 1 42 TYR H . . 5.340 4.754 4.640 5.035 . 0 0 "[ . 1 . 2]" 1
658 1 40 ILE QG 1 42 TYR QD . . 5.340 5.406 5.266 5.775 0.435 12 0 "[ . 1 . 2]" 1
659 1 40 ILE HG12 1 40 ILE MG . . 3.280 2.296 2.276 2.312 . 0 0 "[ . 1 . 2]" 1
660 1 40 ILE HG13 1 40 ILE MG . . 3.280 2.152 2.142 2.164 . 0 0 "[ . 1 . 2]" 1
661 1 40 ILE MG 1 41 ALA H . . 3.750 1.796 1.734 1.865 . 0 0 "[ . 1 . 2]" 1
662 1 40 ILE MG 1 41 ALA HA . . 4.260 3.664 3.605 3.695 . 0 0 "[ . 1 . 2]" 1
663 1 40 ILE MG 1 42 TYR H . . 5.500 2.495 2.401 2.801 . 0 0 "[ . 1 . 2]" 1
664 1 41 ALA H 1 41 ALA MB . . 2.990 2.471 2.352 2.526 . 0 0 "[ . 1 . 2]" 1
665 1 41 ALA H 1 42 TYR H . . 3.170 1.882 1.788 1.999 . 0 0 "[ . 1 . 2]" 1
666 1 41 ALA H 1 42 TYR QD . . 4.200 3.904 3.844 3.987 . 0 0 "[ . 1 . 2]" 1
667 1 41 ALA H 1 42 TYR QE . . 5.500 4.966 4.813 5.024 . 0 0 "[ . 1 . 2]" 1
668 1 41 ALA HA 1 42 TYR QD . . 5.170 4.488 4.379 4.566 . 0 0 "[ . 1 . 2]" 1
669 1 41 ALA MB 1 42 TYR H . . 3.660 2.122 2.024 2.197 . 0 0 "[ . 1 . 2]" 1
670 1 41 ALA MB 1 42 TYR HA . . 5.500 3.729 3.686 3.782 . 0 0 "[ . 1 . 2]" 1
671 1 41 ALA MB 1 42 TYR HB2 . . 5.080 4.277 4.229 4.339 . 0 0 "[ . 1 . 2]" 1
672 1 41 ALA MB 1 42 TYR HB3 . . 5.500 4.509 4.387 4.580 . 0 0 "[ . 1 . 2]" 1
673 1 41 ALA MB 1 42 TYR QD . . 3.430 2.208 2.070 2.386 . 0 0 "[ . 1 . 2]" 1
674 1 41 ALA MB 1 42 TYR QE . . 3.700 2.746 2.592 2.795 . 0 0 "[ . 1 . 2]" 1
675 1 42 TYR H 1 42 TYR HB2 . . 4.120 2.640 2.567 2.760 . 0 0 "[ . 1 . 2]" 1
676 1 42 TYR H 1 42 TYR QD . . 3.600 2.397 2.202 2.567 . 0 0 "[ . 1 . 2]" 1
677 1 42 TYR H 1 42 TYR QE . . 5.010 4.003 3.888 4.061 . 0 0 "[ . 1 . 2]" 1
678 1 42 TYR H 1 43 GLU H . . 4.530 4.321 4.220 4.388 . 0 0 "[ . 1 . 2]" 1
679 1 42 TYR HA 1 42 TYR QD . . 3.720 2.572 2.469 2.652 . 0 0 "[ . 1 . 2]" 1
680 1 42 TYR HA 1 42 TYR QE . . 4.960 4.725 4.669 4.774 . 0 0 "[ . 1 . 2]" 1
681 1 42 TYR HA 1 43 GLU H . . 3.090 2.537 2.439 2.569 . 0 0 "[ . 1 . 2]" 1
682 1 42 TYR HB2 1 43 GLU H . . 3.160 2.567 2.344 2.763 . 0 0 "[ . 1 . 2]" 1
683 1 42 TYR HB3 1 43 GLU H . . 3.260 1.926 1.862 2.003 . 0 0 "[ . 1 . 2]" 1
684 1 42 TYR QD 1 43 GLU H . . 4.220 3.924 3.889 3.958 . 0 0 "[ . 1 . 2]" 1
685 1 43 GLU H 1 43 GLU HB2 . . 3.560 2.754 2.654 2.977 . 0 0 "[ . 1 . 2]" 1
686 1 43 GLU H 1 43 GLU HB3 . . 3.840 3.740 3.629 3.903 0.063 20 0 "[ . 1 . 2]" 1
687 1 43 GLU H 1 43 GLU QG . . 4.400 3.759 3.460 3.935 . 0 0 "[ . 1 . 2]" 1
688 1 43 GLU H 1 44 CYS H . . 4.530 4.187 4.105 4.311 . 0 0 "[ . 1 . 2]" 1
689 1 43 GLU HA 1 43 GLU HB3 . . 2.800 2.586 2.314 2.704 . 0 0 "[ . 1 . 2]" 1
690 1 43 GLU HA 1 43 GLU QG . . 3.190 2.668 2.585 3.255 0.065 16 0 "[ . 1 . 2]" 1
691 1 43 GLU HA 1 44 CYS H . . 3.070 2.033 1.980 2.135 . 0 0 "[ . 1 . 2]" 1
692 1 43 GLU HB2 1 44 CYS H . . 4.420 4.150 4.005 4.238 . 0 0 "[ . 1 . 2]" 1
693 1 43 GLU HB3 1 44 CYS H . . 3.810 3.136 2.881 3.265 . 0 0 "[ . 1 . 2]" 1
694 1 43 GLU HB3 1 44 CYS HB2 . . 5.500 5.281 4.956 5.416 . 0 0 "[ . 1 . 2]" 1
695 1 43 GLU QG 1 44 CYS H . . 4.640 3.920 3.717 4.580 . 0 0 "[ . 1 . 2]" 1
696 1 43 GLU HG2 1 44 CYS H . . 5.500 4.165 3.893 5.348 . 0 0 "[ . 1 . 2]" 1
697 1 43 GLU HG3 1 44 CYS H . . 5.500 4.827 4.709 4.979 . 0 0 "[ . 1 . 2]" 1
698 1 44 CYS H 1 44 CYS HB2 . . 3.080 2.389 2.270 2.476 . 0 0 "[ . 1 . 2]" 1
699 1 44 CYS H 1 44 CYS HB3 . . 3.750 3.310 2.603 3.680 . 0 0 "[ . 1 . 2]" 1
700 1 44 CYS HA 1 45 CYS H . . 2.880 2.135 2.064 2.204 . 0 0 "[ . 1 . 2]" 1
701 1 44 CYS HA 1 45 CYS HA . . 5.500 4.523 4.440 4.596 . 0 0 "[ . 1 . 2]" 1
702 1 44 CYS HA 1 45 CYS HB2 . . 5.080 4.647 4.486 4.723 . 0 0 "[ . 1 . 2]" 1
703 1 45 CYS H 1 45 CYS HB2 . . 3.830 2.852 2.667 3.001 . 0 0 "[ . 1 . 2]" 1
704 1 45 CYS H 1 45 CYS HB3 . . 3.900 3.898 3.808 3.971 0.071 7 0 "[ . 1 . 2]" 1
705 1 45 CYS H 1 46 LYS H . . 4.580 4.340 4.277 4.418 . 0 0 "[ . 1 . 2]" 1
706 1 45 CYS HA 1 46 LYS H . . 3.230 2.372 2.289 2.463 . 0 0 "[ . 1 . 2]" 1
707 1 45 CYS HA 1 46 LYS QB . . 5.460 3.801 3.707 3.876 . 0 0 "[ . 1 . 2]" 1
708 1 45 CYS HA 1 46 LYS QD . . 5.480 3.571 3.491 3.624 . 0 0 "[ . 1 . 2]" 1
709 1 45 CYS HA 1 46 LYS QZ . . 4.640 3.978 3.903 4.047 . 0 0 "[ . 1 . 2]" 1
710 1 45 CYS HB2 1 46 LYS H . . 4.170 3.318 3.228 3.429 . 0 0 "[ . 1 . 2]" 1
711 1 45 CYS HB3 1 46 LYS H . . 3.310 2.146 2.094 2.246 . 0 0 "[ . 1 . 2]" 1
712 1 45 CYS HB3 1 46 LYS QZ . . 4.000 3.301 3.275 3.331 . 0 0 "[ . 1 . 2]" 1
713 1 46 LYS H 1 46 LYS QB . . 3.500 2.868 2.796 2.948 . 0 0 "[ . 1 . 2]" 1
714 1 46 LYS H 1 46 LYS QD . . 3.700 2.002 1.895 2.086 . 0 0 "[ . 1 . 2]" 1
715 1 46 LYS H 1 46 LYS QG . . 4.470 3.768 3.710 3.821 . 0 0 "[ . 1 . 2]" 1
716 1 46 LYS H 1 46 LYS QZ . . 4.130 2.351 2.257 2.414 . 0 0 "[ . 1 . 2]" 1
717 1 46 LYS H 1 47 GLN H . . 4.480 4.426 4.390 4.456 . 0 0 "[ . 1 . 2]" 1
718 1 46 LYS H 1 47 GLN HA . . 5.500 5.212 4.972 5.488 . 0 0 "[ . 1 . 2]" 1
719 1 46 LYS HA 1 46 LYS QD . . 3.620 3.494 3.473 3.510 . 0 0 "[ . 1 . 2]" 1
720 1 46 LYS HA 1 46 LYS QG . . 3.450 3.273 3.242 3.306 . 0 0 "[ . 1 . 2]" 1
721 1 46 LYS HA 1 47 GLN H . . 3.010 2.290 2.226 2.349 . 0 0 "[ . 1 . 2]" 1
722 1 46 LYS HA 1 47 GLN QG . . 5.500 4.891 4.572 5.202 . 0 0 "[ . 1 . 2]" 1
723 1 46 LYS QB 1 46 LYS QD . . 2.400 2.255 2.195 2.353 . 0 0 "[ . 1 . 2]" 1
724 1 46 LYS QB 1 46 LYS QE . . 3.940 3.378 3.341 3.407 . 0 0 "[ . 1 . 2]" 1
725 1 46 LYS QB 1 47 GLN H . . 4.480 2.550 2.352 2.708 . 0 0 "[ . 1 . 2]" 1
726 1 46 LYS QD 1 47 GLN H . . 4.350 4.133 4.056 4.187 . 0 0 "[ . 1 . 2]" 1
727 1 46 LYS QD 1 47 GLN QG . . 5.500 5.093 4.946 5.306 . 0 0 "[ . 1 . 2]" 1
728 1 46 LYS QE 1 46 LYS QG . . 3.190 1.955 1.915 1.997 . 0 0 "[ . 1 . 2]" 1
729 1 46 LYS QE 1 47 GLN HB3 . . 5.500 5.065 4.891 5.171 . 0 0 "[ . 1 . 2]" 1
730 1 46 LYS QG 1 47 GLN H . . 3.430 2.652 2.474 2.802 . 0 0 "[ . 1 . 2]" 1
731 1 46 LYS QZ 1 47 GLN HA . . 5.500 3.459 3.213 3.766 . 0 0 "[ . 1 . 2]" 1
732 1 46 LYS QZ 1 47 GLN HB2 . . 5.500 4.617 4.313 4.895 . 0 0 "[ . 1 . 2]" 1
733 1 46 LYS QZ 1 47 GLN QG . . 5.290 3.366 3.190 3.622 . 0 0 "[ . 1 . 2]" 1
734 1 47 GLN H 1 47 GLN HB2 . . 3.420 2.964 2.913 3.031 . 0 0 "[ . 1 . 2]" 1
735 1 47 GLN H 1 47 GLN HB3 . . 4.010 3.653 3.417 3.798 . 0 0 "[ . 1 . 2]" 1
736 1 47 GLN H 1 47 GLN QG . . 4.590 3.982 3.823 4.098 . 0 0 "[ . 1 . 2]" 1
737 1 47 GLN HA 1 47 GLN QG . . 2.920 2.117 2.069 2.218 . 0 0 "[ . 1 . 2]" 1
738 1 47 GLN HB2 1 47 GLN QG . . 2.590 2.321 2.287 2.346 . 0 0 "[ . 1 . 2]" 1
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